4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 588402
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2sccc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1cccs1)C)C
• InChI: InChI=1S/C15H17N5S/c1-11-13(10-20(3)18-11)14-6-7-16-15(17-14)19(2)9-12-5-4-8-21-12/h4-8,10H,9H2,1-3H3
• InChIKey: FRNVNPGDFCPINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-thienylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0645595
• LogD (pH = 7.4): 3.0662048
• Log P: 3.0662258
• 摩尔折射率: 96.8585 cm^3
• 极化性: 32.88976 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: 2.62
• LOG S: -3.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4