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

• ChemBase编号: 620915
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H22N4O3/c1-11-15(13-6-7-19-8-12(13)9-20-11)10-21-17(23)14-4-5-16(24-2)22-18(14)25-3/h4-5,9,19H,6-8,10H2,1-3H3,(H,21,23)
• InChIKey: DKLXFROIXAJYGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0889757
• LogD (pH = 7.4): -0.55673015
• Log P: 0.9398705
• 摩尔折射率: 95.0344 cm^3
• 极化性: 35.866222 Å^3
• 极化表面积: 85.37 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.65
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5