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

• ChemBase编号: 414840
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CC=CCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC=CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N6O/c27-19(17-6-7-18(23-16-17)24-10-2-1-3-11-24)25-12-5-13-26(15-14-25)20-21-8-4-9-22-20/h1-2,4,6-9,16H,3,5,10-15H2
• InChIKey: NYGUFWSPMYSVHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.24
• 极化表面积: 65.46 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8720866
• LogD (pH = 7.4): 1.9527607
• Log P: 1.9538944
• 摩尔折射率: 108.6439 cm^3
• 极化性: 39.0687 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3