1-(2-aminoethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 359662
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H21N7O/c1-10-13(12-2-4-17-6-11(12)7-18-10)8-19-15(23)14-9-22(5-3-16)21-20-14/h7,9,17H,2-6,8,16H2,1H3,(H,19,23)
• InChIKey: PEAMOBKJXLCTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.035618
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -7.1090126
• LogD (pH = 7.4): -4.748994
• Log P: -1.0801789
• 摩尔折射率: 98.4761 cm^3
• 极化性: 32.79597 Å^3
• 极化表面积: 110.75 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: 3
• Log P: -2.08
• LOG S: 0.27
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 5