N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 512833
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H29N7O/c1-15-16-7-3-4-8-17(16)23-19(22-15)13-21-20(28)18-14-27(25-24-18)12-11-26-9-5-2-6-10-26/h14H,2-13H2,1H3,(H,21,28)
• InChIKey: XUUKQHMMPLXWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480912
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2033619
• LogD (pH = 7.4): 0.5648737
• Log P: 1.7749044
• Molar Refractivity: 119.5201 cm^3
• Polarizability: 40.623325 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -4.4
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6