2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 772568
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCCN(CC1)c1ncccn1)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-16-7-4-8-17(15-16)18(23(2)3)19(26)24-11-6-12-25(14-13-24)20-21-9-5-10-22-20/h4-5,7-10,15,18H,6,11-14H2,1-3H3
• InChIKey: ZYHHVSBSTAKTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41729113
• LogD (pH = 7.4): 2.0121484
• Log P: 2.3118882
• 摩尔折射率: 105.1117 cm^3
• 极化性: 39.613045 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: 3.25
• LOG S: -4.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4