2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 439114
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)Nc1cc3c(NC(=O)C3)cc1)CC2
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C20H21N5O3/c26-18-9-12-8-13(3-4-15(12)23-18)21-20(28)25-6-5-14-16(10-25)22-17(24-19(14)27)7-11-1-2-11/h3-4,8,11H,1-2,5-7,9-10H2,(H,21,28)(H,23,26)(H,22,24,27)
• InChIKey: LOYYSRAYDTXLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.187631
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.47855532
• LogD (pH = 7.4): 0.4724202
• Log P: 0.47863832
• 摩尔折射率: 105.969 cm^3
• 极化性: 38.46387 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.54
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3