2-amino-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 613179
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N6O/c21-20-23-12-14(18(26-20)13-6-2-1-3-7-13)19(27)22-11-10-17-24-15-8-4-5-9-16(15)25-17/h1-9,12H,10-11H2,(H,22,27)(H,24,25)(H2,21,23,26)
• InChIKey: MSSKKIVSGOYLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.804996
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0999322
• LogD (pH = 7.4): 2.3240364
• Log P: 2.327898
• 摩尔折射率: 103.6575 cm^3
• 极化性: 41.086983 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5