4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 580639
• 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(ncc1)NCc1sc(cc1)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccc(s1)C)C
• InChI: InChI=1S/C15H17N5S/c1-10-4-5-12(21-10)8-17-15-16-7-6-14(18-15)13-9-20(3)19-11(13)2/h4-7,9H,8H2,1-3H3,(H,16,17,18)
• InChIKey: YYRMPTOTSMTZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.156552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0745811
• LogD (pH = 7.4): 3.0767925
• Log P: 3.0768209
• 摩尔折射率: 97.68 cm^3
• 极化性: 32.809383 Å^3

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.7