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

• ChemBase编号: 836329
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N7O/c28-19(17-4-5-18(24-16-17)25-10-2-6-21-9-13-25)26-11-3-12-27(15-14-26)20-22-7-1-8-23-20/h1,4-5,7-8,16,21H,2-3,6,9-15H2
• InChIKey: AIHKLSOFCYMDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.352637
• LogD (pH = 7.4): -1.3074486
• Log P: 0.83357376
• 摩尔折射率: 111.1601 cm^3
• 极化性: 40.84104 Å^3
• 极化表面积: 77.49 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: 1
• Log P: 0.53
• LOG S: -2.43
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 3