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

• ChemBase编号: 772275
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC(CC)C
• Canonical SMILES: CCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C18H23N5O/c1-4-12(2)20-18-15-7-10-23(13(3)24)11-16(15)21-17(22-18)14-5-8-19-9-6-14/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: FKOZLDVJTJCBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.413992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0068603
• LogD (pH = 7.4): 2.0364368
• Log P: 2.0368261
• 摩尔折射率: 105.7765 cm^3
• 极化性: 36.1006 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: 1.24
• LOG S: -2.63
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4