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

• ChemBase编号: 864213
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NCC(C)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-13(25)24-9-7-15-16(11-24)22-17(14-6-5-8-20-10-14)23-18(15)21-12-19(2,3)4/h5-6,8,10H,7,9,11-12H2,1-4H3,(H,21,22,23)
• InChIKey: YPMZFNBJDPNYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.714666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4174125
• LogD (pH = 7.4): 2.441076
• Log P: 2.4413855
• 摩尔折射率: 110.2274 cm^3
• 极化性: 37.944656 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: 1.77
• LOG S: -3.19
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4