N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 428756
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H17N5OS/c1-10-13(12-2-3-17-6-11(12)7-18-10)8-19-15(22)14-9-21-4-5-23-16(21)20-14/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,19,22)
• InChIKey: AVZMKFSXFSAPEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5390484
• LogD (pH = 7.4): -1.0067734
• Log P: 0.48982564
• 摩尔折射率: 100.7203 cm^3
• 极化性: 33.38145 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 1.58
• LOG S: -1.64
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3