6-(aminomethyl)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 330950
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(cc(nc1C)CN)NCCN1c2c(CC1)cccc2
• Canonical SMILES: NCc1cc(NCCN2CCc3c2cccc3)nc(n1)C
• InChI: InChI=1S/C16H21N5/c1-12-19-14(11-17)10-16(20-12)18-7-9-21-8-6-13-4-2-3-5-15(13)21/h2-5,10H,6-9,11,17H2,1H3,(H,18,19,20)
• InChIKey: FZPPETMQSXLULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.943134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73077047
• LogD (pH = 7.4): 0.9580725
• Log P: 2.0579643
• 摩尔折射率: 87.6324 cm^3
• 极化性: 32.099968 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.5
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5