1-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 859014
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(C(=O)COC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C1CCN(CC1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C20H33N5O2/c1-4-17-14-19(22-16(2)21-17)24-10-6-18(7-11-24)23-8-5-9-25(13-12-23)20(26)15-27-3/h14,18H,4-13,15H2,1-3H3
• InChIKey: VACAVXBCUBBKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7797923
• LogD (pH = 7.4): 0.17599234
• Log P: 1.2512673
• 摩尔折射率: 108.3984 cm^3
• 极化性: 40.96181 Å^3
• 极化表面积: 61.8 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: 1.41
• LOG S: -3.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5