1-(2,6-dimethoxypyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 624402
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-25-17-7-6-16(18(21-17)26-2)19(24)23-10-4-9-22(11-12-23)14-15-5-3-8-20-13-15/h3,5-8,13H,4,9-12,14H2,1-2H3
• InChIKey: DGEIWGOZGICIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2714062
• LogD (pH = 7.4): 1.1622454
• Log P: 1.3410183
• 摩尔折射率: 99.6975 cm^3
• 极化性: 37.860172 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.86
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5