N4-ethyl-N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 654766
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(ccn1)NCC)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C19H25N5/c1-5-16-13(4)15-10-12(3)9-14(18(15)23-16)11-22-19-21-8-7-17(24-19)20-6-2/h7-10,23H,5-6,11H2,1-4H3,(H2,20,21,22,24)
• InChIKey: XZDNVIRECOKISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.751367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9211078
• LogD (pH = 7.4): 3.997441
• Log P: 4.197505
• 摩尔折射率: 103.5732 cm^3
• 极化性: 38.294853 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 3.74
• LOG S: -4.75
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6