2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 817605
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N1CCCN(CC1)c1ccnc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-17-14-19(6-9-22-17)24-10-3-11-25(13-12-24)20(26)16-23(2)15-18-4-7-21-8-5-18/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: OVGWKBZNDHCGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: N-methyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2921546
• LogD (pH = 7.4): -0.83468676
• Log P: 0.52726024
• 摩尔折射率: 103.9926 cm^3
• 极化性: 39.602356 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5