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

• ChemBase编号: 542270
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c26-18(16-5-6-17(22-15-16)23-9-1-2-10-23)24-11-4-12-25(14-13-24)19-20-7-3-8-21-19/h3,5-8,15H,1-2,4,9-14H2
• InChIKey: ZXHVPWWKEDTSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6257842
• LogD (pH = 7.4): 1.7140867
• Log P: 1.7153399
• 摩尔折射率: 103.0803 cm^3
• 极化性: 37.474293 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3