N-(1-benzothiophen-2-ylmethyl)-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 834614
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(c2nc(ncc2C)N(Cc2sc3c(c2)cccc3)C)n(ncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)c1ccnn1C)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5S/c1-13-11-20-19(22-18(13)16-8-9-21-24(16)3)23(2)12-15-10-14-6-4-5-7-17(14)25-15/h4-11H,12H2,1-3H3
• InChIKey: IONBDSIQYPARBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N,5-dimethyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-(1-benzothien-2-ylmethyl)-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4615073
• LogD (pH = 7.4): 4.4638314
• Log P: 4.463861
• 摩尔折射率: 113.42 cm^3
• 极化性: 40.43414 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.35
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4