1-[6-(pyridin-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 695616
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H20N6O/c27-19(17-3-4-18(24-15-17)16-5-9-21-10-6-16)25-11-2-12-26(14-13-25)20-22-7-1-8-23-20/h1,3-10,15H,2,11-14H2
• InChIKey: BJSBQTRLOZHQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(pyridin-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(pyridin-4-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4039357
• LogD (pH = 7.4): 1.4222065
• Log P: 1.4224442
• 摩尔折射率: 103.4045 cm^3
• 极化性: 39.739086 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.43
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3