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

• ChemBase编号: 740271
• 分子式: C16H16F2N4O
• 平均质量: 318.3212464
• 单一同位素质量: 318.12921759
• SMILES: c1(ncc(cc1F)F)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H16F2N4O/c1-9-13(12-2-3-19-5-10(12)6-20-9)8-22-16(23)15-14(18)4-11(17)7-21-15/h4,6-7,19H,2-3,5,8H2,1H3,(H,22,23)
• InChIKey: INPNIKKIUFZSIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.995158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2910783
• LogD (pH = 7.4): -0.7587283
• Log P: 0.73755217
• 摩尔折射率: 81.5418 cm^3
• 极化性: 30.2343 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 0.39
• LOG S: -0.55
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3