2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 579554
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H24N4O2/c1-12-17(15-6-7-21-9-14(15)10-22-12)11-23-19(25)16-8-13-4-3-5-18(13)24-20(16)26-2/h8,10,21H,3-7,9,11H2,1-2H3,(H,23,25)
• InChIKey: XEKDCUXPJSKRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6848545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6447015
• LogD (pH = 7.4): -0.11192175
• Log P: 1.3846858
• 摩尔折射率: 100.7151 cm^3
• 极化性: 37.969563 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.06
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4