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

• ChemBase编号: 384962
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1CN(C(=O)C1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-11(2)23-9-13(8-17(23)24)19(26)22-6-5-14-15(10-22)20-16(21-18(14)25)7-12-3-4-12/h11-13H,3-10H2,1-2H3,(H,20,21,25)
• InChIKey: UFRBCHFDFYHAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-isopropylpyrrolidin-2-one
• 别名: 2-(cyclopropylmethyl)-7-[(1-isopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5085044
• LogD (pH = 7.4): -0.5146344
• Log P: -0.5084176
• 摩尔折射率: 97.0745 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 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: 0.7
• LOG S: -2.41
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4