3-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 821145
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(nc2c(c1NCCC(=O)N1CCCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: O=C(N1CCCC1)CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-13(25)24-11-7-14-15(12-24)20-18(22(2)3)21-17(14)19-8-6-16(26)23-9-4-5-10-23/h4-12H2,1-3H3,(H,19,20,21)
• InChIKey: KLIPQPPKBFXHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.443304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63358754
• LogD (pH = 7.4): -0.061302364
• Log P: -0.045344476
• 摩尔折射率: 103.1461 cm^3
• 极化性: 37.588867 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5