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

• ChemBase编号: 453920
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C19H26N6O2/c1-14-21-17-11-25(15(2)26)7-3-16(17)18(22-14)24-8-4-19(27,5-9-24)12-23-10-6-20-13-23/h6,10,13,27H,3-5,7-9,11-12H2,1-2H3
• InChIKey: JNDNWTCURQMMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 1-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0110492
• LogD (pH = 7.4): -0.26494977
• Log P: -0.18941016
• 摩尔折射率: 103.2445 cm^3
• 极化性: 38.427444 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.46
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3