N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 496909
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc3c(c2)ncn(c3=O)C)CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-8-14(2)25(23-13)11-20(6-7-20)10-21-18(26)15-4-5-16-17(9-15)22-12-24(3)19(16)27/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,26)
• InChIKey: JWHCQWQPVHQWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.147784
• LogD (pH = 7.4): 1.1511129
• Log P: 1.1511556
• Molar Refractivity: 116.3273 cm^3
• Polarizability: 38.082413 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.61
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5