N4-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 732351
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1(c2c(CNc3nc(nc(c3)C)N)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1cc(NCc2cccnc2n2cnc3c2cccc3)nc(n1)N
• InChI: InChI=1S/C18H17N7/c1-12-9-16(24-18(19)23-12)21-10-13-5-4-8-20-17(13)25-11-22-14-6-2-3-7-15(14)25/h2-9,11H,10H2,1H3,(H3,19,21,23,24)
• InChIKey: LGLYJVGBWNPWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.03993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36584255
• LogD (pH = 7.4): 1.5972399
• Log P: 2.3673522
• 摩尔折射率: 109.1408 cm^3
• 极化性: 37.036835 Å^3
• 极化表面积: 94.54 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.81
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4