1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 378898
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-13-17(7-8-22-15)24-9-4-10-25(12-11-24)21(26)18-14-16-5-3-6-19(16)23-20(18)27-2/h7-8,13-14H,3-6,9-12H2,1-2H3
• InChIKey: CANVCTCLIURRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 2-methoxy-3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6353825
• LogD (pH = 7.4): 0.8308552
• Log P: 2.0838509
• 摩尔折射率: 105.8556 cm^3
• 极化性: 39.508263 Å^3
• 极化表面积: 58.56 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: 2.47
• LOG S: -3.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3