1-(2-methyl-7-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine

• ChemBase编号: 547583
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H24N6O/c1-14-6-5-7-19-24-18(13-27(14)19)21(28)26-11-8-16-17(12-26)22-15(2)23-20(16)25-9-3-4-10-25/h5-7,13H,3-4,8-12H2,1-2H3
• InChIKey: MAWHDJPZCSBOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-7-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• IUPAC传统名: 1-(2-methyl-7-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• 别名: 2-methyl-7-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2554107
• LogD (pH = 7.4): 2.4334018
• Log P: 2.4361877
• 摩尔折射率: 110.5577 cm^3
• 极化性: 40.033695 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.85
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2