4-(1H-imidazol-1-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 760930
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(nc(cc1N1CCC(n2cncc2)(C(=O)O)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H24N6O2/c1-14-12-15(21-17(20-14)23-7-2-3-8-23)22-9-4-18(5-10-22,16(25)26)24-11-6-19-13-24/h6,11-13H,2-5,7-10H2,1H3,(H,25,26)
• InChIKey: RLWGEKWVKFOBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.0
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.87

JChem

• 摩尔折射率: 99.4684 cm^3
• 极化性: 36.501675 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2696412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8222178
• LogD (pH = 7.4): -0.1635666
• Log P: -0.15519223