5-ethyl-N4-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 782123
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c(c(cnc1N)CC)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)[nH]cc2)N
• InChI: InChI=1S/C15H17N5/c1-2-11-9-19-15(16)20-14(11)18-8-10-3-4-12-5-6-17-13(12)7-10/h3-7,9,17H,2,8H2,1H3,(H3,16,18,19,20)
• InChIKey: MWZFDWGOGYHVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.321798
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4954089
• LogD (pH = 7.4): 2.5700207
• Log P: 2.7480564
• 摩尔折射率: 83.2173 cm^3
• 极化性: 31.074255 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: 3.11
• LOG S: -2.87
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4