2-(dimethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 648012
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(nc(c(C(=O)NCC2CN(c3ncccn3)CCC2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c1-13-15(11-22-18(23-13)24(2)3)16(26)21-10-14-6-4-9-25(12-14)17-19-7-5-8-20-17/h5,7-8,11,14H,4,6,9-10,12H2,1-3H3,(H,21,26)
• InChIKey: HKQSLVVTYKTJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-4-methyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0997715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2143804
• LogD (pH = 7.4): 1.2175705
• Log P: 1.2176113
• Molar Refractivity: 102.9426 cm^3
• Polarizability: 37.252026 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.75
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5