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

• ChemBase编号: 381107
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H18ClN5/c1-11-16(12(2)23(3)22-11)15-7-8-19-17(21-15)20-10-13-5-4-6-14(18)9-13/h4-9H,10H2,1-3H3,(H,19,20,21)
• InChIKey: KGDOMVMQPLQQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3-chlorobenzyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.519837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3183882
• LogD (pH = 7.4): 3.321643
• Log P: 3.3216846
• 摩尔折射率: 105.6883 cm^3
• 极化性: 36.021427 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: 3.02
• LOG S: -4.17
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4