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

• ChemBase编号: 549194
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H22N6O/c1-3-19-17-22-8-13(9-23-17)16(24)21-10-15-11(2)20-7-12-6-18-5-4-14(12)15/h7-9,18H,3-6,10H2,1-2H3,(H,21,24)(H,19,22,23)
• InChIKey: PRERWMPNQSQFDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1601002
• LogD (pH = 7.4): -1.6277692
• Log P: -0.13116789
• 摩尔折射率: 95.1906 cm^3
• 极化性: 34.744358 Å^3
• 极化表面积: 91.83 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: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -1.27
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 5