1-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 490318
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCc1n[nH]c(c1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1n[nH]c(c1)C)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-12-9-15(25-24-12)10-21-19-16-5-8-26(13(2)27)11-17(16)22-18(23-19)14-3-6-20-7-4-14/h3-4,6-7,9H,5,8,10-11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: COKOOLHOEMSCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.4832535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1035348
• LogD (pH = 7.4): 1.1315863
• Log P: 1.131955
• 摩尔折射率: 115.0126 cm^3
• 极化性: 38.74455 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.09
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4