4-(1H-1,3-benzodiazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 584244
• 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(ccn3)NC)CC2)cnc2c1cccc2
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-19-15-6-9-20-17(22-15)23-10-7-18(8-11-23,16(25)26)24-12-21-13-4-2-3-5-14(13)24/h2-6,9,12H,7-8,10-11H2,1H3,(H,25,26)(H,19,20,22)
• InChIKey: UMSXCPMJNULBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.485567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.022670802
• LogD (pH = 7.4): -0.2130606
• Log P: 0.120726615
• 摩尔折射率: 99.0568 cm^3
• 极化性: 37.399975 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.25
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4