N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 440936
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)NC2CN(Cc3ncc[nH]3)CCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CCCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-27-20-16(11-14-5-4-7-17(14)24-20)19(26)23-15-6-2-3-10-25(12-15)13-18-21-8-9-22-18/h8-9,11,15H,2-7,10,12-13H2,1H3,(H,21,22)(H,23,26)
• InChIKey: QSBLGZMTFXTWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5679865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7520468
• LogD (pH = 7.4): 1.6913105
• Log P: 1.7562248
• 摩尔折射率: 103.836 cm^3
• 极化性: 39.534985 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5