N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 367667
• 分子式: C20H18ClN5
• 平均质量: 363.84342
• 单一同位素质量: 363.12507328
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(ccn1)N)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNc2nccc(n2)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H18ClN5/c1-12-16-10-15(21)9-14(11-24-20-23-8-7-17(22)25-20)19(16)26-18(12)13-5-3-2-4-6-13/h2-10,26H,11H2,1H3,(H3,22,23,24,25)
• InChIKey: ABPHEASKPQUYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.722153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1607437
• LogD (pH = 7.4): 4.230292
• Log P: 4.4747586
• 摩尔折射率: 108.4348 cm^3
• 极化性: 42.05495 Å^3
• 极化表面积: 79.62 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: 2
• 质子供体: 3
• Log P: 3.79
• LOG S: -5.09
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4