1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 778123
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(C2(C(=O)O)CCN(c3nc(c(cn3)C)N)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-10-20-17(22-15(12)19)23-8-6-18(7-9-23,16(25)26)24-11-21-13-4-2-3-5-14(13)24/h2-5,10-11H,6-9H2,1H3,(H,25,26)(H2,19,20,22)
• InChIKey: YQGVBWSEUOINDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-benzimidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5097694
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.20030479
• LogD (pH = 7.4): -0.07352489
• Log P: 0.33711737
• 摩尔折射率: 98.6046 cm^3
• 极化性: 37.324528 Å^3
• 极化表面积: 110.16 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: 2
• Log P: 3.04
• LOG S: -3.97
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3