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

• ChemBase编号: 432352
• 分子式: C14H14ClN5S
• 平均质量: 319.81246
• 单一同位素质量: 319.06584415
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1sc(cc1)Cl
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccc(s1)Cl)C
• InChI: InChI=1S/C14H14ClN5S/c1-9-11(8-20(2)19-9)12-5-6-16-14(18-12)17-7-10-3-4-13(15)21-10/h3-6,8H,7H2,1-2H3,(H,16,17,18)
• InChIKey: SNQZOEJJZJRWBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.198761
• LogD (pH = 7.4): 3.2009723
• Log P: 3.2010007
• 摩尔折射率: 96.5884 cm^3
• 极化性: 32.981533 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.06
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4