N-[(2-chlorophenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

• ChemBase编号: 577372
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2c(Cl)cccc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C17H18ClN5/c1-12-14(11-23(3)21-12)16-8-9-19-17(20-16)22(2)10-13-6-4-5-7-15(13)18/h4-9,11H,10H2,1-3H3
• InChIKey: IGWYBEDOTOLUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)-N-methylpyrimidin-2-amine
• 别名: N-(2-chlorobenzyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.755699
• LogD (pH = 7.4): 3.7573678
• Log P: 3.757389
• 摩尔折射率: 104.7734 cm^3
• 极化性: 36.105488 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: 3.46
• LOG S: -4.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4