4-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-5-(propan-2-yl)pyrimidine

• ChemBase编号: 406552
• 分子式: C18H27ClN6
• 平均质量: 362.90018
• 单一同位素质量: 362.19857257
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(c2c(cnc(n2)C)C(C)C)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)Cc1c(C)nn(c1Cl)C)C(C)C
• InChI: InChI=1S/C18H27ClN6/c1-12(2)15-10-20-14(4)21-18(15)25-8-6-24(7-9-25)11-16-13(3)22-23(5)17(16)19/h10,12H,6-9,11H2,1-5H3
• InChIKey: CJARKVQCXADVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}-5-isopropyl-2-methylpyrimidine
• 别名: 4-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-isopropyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.494562
• LogD (pH = 7.4): 2.8636029
• Log P: 2.9143052
• 摩尔折射率: 115.2431 cm^3
• 极化性: 38.72666 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.22
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4