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

• ChemBase编号: 754188
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(n1cccc1)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-17(2,22-8-5-6-9-22)15(24)21-10-7-12-13(11-21)18-16(20(3)4)19-14(12)23/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,19,23)
• InChIKey: IYINJMZTQGVVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[2-methyl-2-(pyrrol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7074403
• LogD (pH = 7.4): 0.7366051
• Log P: 0.74660903
• 摩尔折射率: 92.5657 cm^3
• 极化性: 34.57784 Å^3
• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.65
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3