1-(2-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 698492
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCCC(C1)Cn1ccnc1C)C
• InChI: InChI=1S/C20H28N6O/c1-14-22-19-13-25(16(3)27)9-6-18(19)20(23-14)26-8-4-5-17(12-26)11-24-10-7-21-15(24)2/h7,10,17H,4-6,8-9,11-13H2,1-3H3
• InChIKey: SMJCFDQKGRGDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-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): 0.1323771
• LogD (pH = 7.4): 1.1553899
• Log P: 1.4088466
• 摩尔折射率: 106.2225 cm^3
• 极化性: 39.54461 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.18
• LOG S: -3.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3