2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole

• ChemBase编号: 660048
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1[nH]c3c(c1)cccc3)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O/c1-14-22-19-13-26(11-8-16(19)20(23-14)25-9-4-5-10-25)21(27)18-12-15-6-2-3-7-17(15)24-18/h2-3,6-7,12,24H,4-5,8-11,13H2,1H3
• InChIKey: JRHVPAXAZWGRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• IUPAC传统名: 2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• 别名: 7-(1H-indol-2-ylcarbonyl)-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.319885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7435925
• LogD (pH = 7.4): 2.9163635
• Log P: 2.919087
• 摩尔折射率: 106.8656 cm^3
• 极化性: 40.505085 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2