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

• ChemBase编号: 730246
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N5O/c1-10-14(13-3-4-18-7-12(13)8-20-10)9-21-16(22)11-2-5-19-15(17)6-11/h2,5-6,8,18H,3-4,7,9H2,1H3,(H2,17,19)(H,21,22)
• InChIKey: VQOAQYUOJCOSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277347
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3270192
• LogD (pH = 7.4): -1.666697
• Log P: -0.16817048
• 摩尔折射率: 86.4949 cm^3
• 极化性: 31.943363 Å^3
• 极化表面积: 92.93 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: 3
• Log P: 0.04
• LOG S: -1.41
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3