N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 731522
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncnc(c1)N)C)C
• Canonical SMILES: Nc1ncnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C15H17N5/c1-9-10(2)20-13-4-3-11(5-12(9)13)7-17-15-6-14(16)18-8-19-15/h3-6,8,20H,7H2,1-2H3,(H3,16,17,18,19)
• InChIKey: KMBOTPZGYKHPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(2,3-dimethyl-1H-indol-5-yl)methyl]pyrimidine-4,6-diamine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 17.538498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.81541437
• LogD (pH = 7.4): 2.1565526
• Log P: 2.4187205
• 摩尔折射率: 84.1335 cm^3
• 极化性: 30.988037 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.77
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3