1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 562436
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)nc2c1CCNC2)NCc1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-14-24-18-13-21-9-5-17(18)19(25-14)26-10-6-15(7-11-26)20(27)23-12-16-4-2-3-8-22-16/h2-4,8,15,21H,5-7,9-13H2,1H3,(H,23,27)
• InChIKey: WDBIPUXWKGXHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9808655
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1019534
• LogD (pH = 7.4): 0.6523158
• Log P: 1.2513846
• Molar Refractivity: 105.1585 cm^3
• Polarizability: 39.747185 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -1.04
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4