4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 512154
• 分子式: C19H16ClN7
• 平均质量: 377.83024
• 单一同位素质量: 377.11557123
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(N(Cc2nccnc2)C)ncc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(Cc1cnccn1)C
• InChI: InChI=1S/C19H16ClN7/c1-26(13-16-11-21-7-8-22-16)19-23-6-5-18(25-19)14-10-24-27(12-14)17-4-2-3-15(20)9-17/h2-12H,13H2,1H3
• InChIKey: QXWFDUQURZCNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-chlorophenyl)pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyrazinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9286985
• LogD (pH = 7.4): 2.9300866
• Log P: 2.9301043
• 摩尔折射率: 104.8042 cm^3
• 极化性: 41.057713 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5