1-{4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 614100
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCN(C(=O)C)CCC2)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H33N5O/c1-4-6-18-15-20(22-16(2)21-18)25-11-7-19(8-12-25)24-10-5-9-23(13-14-24)17(3)26/h15,19H,4-14H2,1-3H3
• InChIKey: NKIWYTABZUDJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2645133
• LogD (pH = 7.4): 0.65029585
• Log P: 1.9010763
• 摩尔折射率: 106.546 cm^3
• 极化性: 40.26102 Å^3
• 极化表面积: 52.57 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: 2.1
• LOG S: -3.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4