6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 787692
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1cc(ncn1)CN)C
• Canonical SMILES: NCc1ncnc(c1)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C16H19N5/c1-11-13-5-3-4-6-14(13)20-15(11)9-21(2)16-7-12(8-17)18-10-19-16/h3-7,10,20H,8-9,17H2,1-2H3
• InChIKey: NMDIEKQCGYGWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.72
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.45300585
• LogD (pH = 7.4): 1.1669195
• Log P: 2.2161348
• 摩尔折射率: 86.0334 cm^3
• 极化性: 33.317455 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.757483
• 质子受体: 4