2-(phenylamino)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 515453
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C22H22N6O/c1-15(2)28-19-11-7-6-10-18(19)27-20(28)14-23-21(29)16-12-24-22(25-13-16)26-17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,23,29)(H,24,25,26)
• InChIKey: KECTZIIOSUPTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.734671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.238793
• LogD (pH = 7.4): 3.3225296
• Log P: 3.3237205
• 摩尔折射率: 112.0438 cm^3
• 极化性: 43.30521 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6