1-[4-(3-aminopyrrolidin-1-yl)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 726989
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C15H24N6O/c1-10(22)20-7-5-12-13(9-20)17-15(19(2)3)18-14(12)21-6-4-11(16)8-21/h11H,4-9,16H2,1-3H3
• InChIKey: YEAWKWWEFQJYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5265763
• LogD (pH = 7.4): -2.3653154
• Log P: -0.020063717
• 摩尔折射率: 87.9567 cm^3
• 极化性: 32.35873 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.7
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2