N,N-dimethyl-2-(1-methyl-1H-indol-2-yl)pyrimidin-4-amine

• ChemBase编号: 625053
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(n(c2c(c1)cccc2)C)c1nc(N(C)C)ccn1
• Canonical SMILES: CN(c1ccnc(n1)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C15H16N4/c1-18(2)14-8-9-16-15(17-14)13-10-11-6-4-5-7-12(11)19(13)3/h4-10H,1-3H3
• InChIKey: LICAFPVAPHWURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1-methyl-1H-indol-2-yl)pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-(1-methylindol-2-yl)pyrimidin-4-amine
• 别名: N,N-dimethyl-2-(1-methyl-1H-indol-2-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2998767
• LogD (pH = 7.4): 3.454861
• Log P: 3.457255
• 摩尔折射率: 88.7362 cm^3
• 极化性: 30.668032 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.07
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2