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

• ChemBase编号: 388194
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(nc2c(c1NCC(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)9-20-18-15-6-8-23(13(3)24)11-16(15)21-17(22-18)14-5-4-7-19-10-14/h4-5,7,10,12H,6,8-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: HKSBBGFFGRTFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9831823
• LogD (pH = 7.4): 2.0069218
• Log P: 2.0072322
• 摩尔折射率: 105.8293 cm^3
• 极化性: 36.102398 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: 1.43
• LOG S: -2.79
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4