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

• ChemBase编号: 346389
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1CCCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCCC1)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-15(27)26-12-9-18-19(14-26)24-20(17-7-10-22-11-8-17)25-21(18)23-13-16-5-3-2-4-6-16/h7-8,10-11,16H,2-6,9,12-14H2,1H3,(H,23,24,25)
• InChIKey: XUQMCTFKGFSDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.422125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.766189
• LogD (pH = 7.4): 2.7971077
• Log P: 2.7975156
• 摩尔折射率: 117.8301 cm^3
• 极化性: 40.897865 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.93
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4