1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane

• ChemBase编号: 629048
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: N1(C(CN(CCC1)C)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4/c1-14-12-22(2)8-3-9-23(14)13-15-10-20-18(21-11-15)16-4-6-17(19)7-5-16/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3
• InChIKey: VYFTVEPUCKPCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane
• IUPAC传统名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane
• 别名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32301086
• LogD (pH = 7.4): 1.3088689
• Log P: 3.2051232
• 摩尔折射率: 106.8152 cm^3
• 极化性: 37.743885 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3