1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 366451
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12-14(13(2)21)10-17-15(18-12)20-8-5-6-16(22,7-9-20)11-19(3)4/h10,22H,5-9,11H2,1-4H3
• InChIKey: VZODOJOHODKAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.43

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 极化性: 33.180042 Å^3
• 极化表面积: 69.56 Å^2
• Acid pKa: 14.352068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.071619
• LogD (pH = 7.4): -1.7520056
• Log P: 0.30341852
• 摩尔折射率: 88.3688 cm^3