4-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 630737
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1CN(C(=O)C1)CC(C)C)CC2)N(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C18H27N5O3/c1-11(2)8-23-9-12(7-15(23)24)17(26)22-6-5-13-14(10-22)19-18(21(3)4)20-16(13)25/h11-12H,5-10H2,1-4H3,(H,19,20,25)
• InChIKey: HETHJYCTDLLFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 2-(dimethylamino)-7-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77623165
• LogD (pH = 7.4): -0.75260216
• Log P: -0.7426885
• 摩尔折射率: 98.5451 cm^3
• 极化性: 37.0043 Å^3
• 极化表面积: 85.32 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: 0.23
• LOG S: -3.34
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4