2-(methylamino)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 723689
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C(c1ccccc1)NC
• Canonical SMILES: CNC(C(=O)N1CCCN(CC1)c1ccnc(c1)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16-15-18(9-10-22-16)23-11-6-12-24(14-13-23)20(25)19(21-2)17-7-4-3-5-8-17/h3-5,7-10,15,19,21H,6,11-14H2,1-2H3
• InChIKey: CAHJRXOSJGFVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-(methylamino)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: N-methyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxo-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.515328
• LogD (pH = 7.4): -0.5984102
• Log P: 1.573841
• 摩尔折射率: 100.6001 cm^3
• 极化性: 38.665215 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.74
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4