N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 787061
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H21N3O/c1-10-14(9-18-15(19)11-3-2-4-11)13-5-6-16-7-12(13)8-17-10/h8,11,16H,2-7,9H2,1H3,(H,18,19)
• InChIKey: NSMDIDKREKKABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclobutanecarboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.439069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3746896
• LogD (pH = 7.4): -0.84245217
• Log P: 0.6541608
• 摩尔折射率: 74.9676 cm^3
• 极化性: 28.956993 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: -0.17
• LOG S: -0.96
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3