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

• ChemBase编号: 695120
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c2nc(ncc2C)N(Cc2c(ccs2)C)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H19N5S/c1-11-5-6-22-14(11)10-20(3)16-17-7-12(2)15(19-16)13-8-18-21(4)9-13/h5-9H,10H2,1-4H3
• InChIKey: XVQYQCBGQYAAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9606981
• LogD (pH = 7.4): 3.9616857
• Log P: 3.9616983
• 摩尔折射率: 102.3494 cm^3
• 极化性: 34.65006 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: 3.07
• LOG S: -4.11
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4