2-methyl-N-({3-methyl-7-[2-(pyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 359969
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)CN3CCCC3)CC2)cnc1C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H27N5O2S/c1-14-18(10-23-21(28)19-13-29-15(2)24-19)17-5-8-26(11-16(17)9-22-14)20(27)12-25-6-3-4-7-25/h9,13H,3-8,10-12H2,1-2H3,(H,23,28)
• InChIKey: KSMLTKZFRPZRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-methyl-7-[2-(pyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({3-methyl-7-[2-(pyrrolidin-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[3-methyl-7-(1-pyrrolidinylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.106902
• LogD (pH = 7.4): -0.25498104
• Log P: 0.35891643
• 摩尔折射率: 113.4509 cm^3
• 极化性: 42.88854 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.68
• LOG S: -3.66
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5