N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 549046
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H19N7/c1-12-13(11-25(2)24-12)14-7-9-19-18(23-14)20-10-8-17-21-15-5-3-4-6-16(15)22-17/h3-7,9,11H,8,10H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: NCJJHMMQUCPDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.434297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5037693
• LogD (pH = 7.4): 2.0959635
• Log P: 2.114516
• 摩尔折射率: 108.6707 cm^3
• 极化性: 38.50681 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.17
• LOG S: -3.49
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5