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

• ChemBase编号: 331336
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c1-16-5-2-12-26(16)18-7-6-17(15-23-18)19(27)24-10-4-11-25(14-13-24)20-21-8-3-9-22-20/h3,6-9,15-16H,2,4-5,10-14H2,1H3
• InChIKey: IJNSGKAYNAOOCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.047877
• LogD (pH = 7.4): 2.130747
• Log P: 2.1319149
• 摩尔折射率: 107.4991 cm^3
• 极化性: 39.312344 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: 1.87
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3