N-methyl-2-(pyrrolidin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 326274
• 分子式: C22H25N5OS2
• 平均质量: 439.5968
• 单一同位素质量: 439.15005245
• SMILES: c1(nc(C(=O)N(Cc2nc(sc2)c2sccc2)C)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: CN(C(=O)c1nc(nc2c1CCCC2)N1CCCC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C22H25N5OS2/c1-26(13-15-14-30-20(23-15)18-9-6-12-29-18)21(28)19-16-7-2-3-8-17(16)24-22(25-19)27-10-4-5-11-27/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3
• InChIKey: FEMUREUPXMSREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyrrolidin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(pyrrolidin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-methyl-2-(1-pyrrolidinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.518862
• LogD (pH = 7.4): 4.5190296
• Log P: 4.519032
• 摩尔折射率: 131.4864 cm^3
• 极化性: 45.66392 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.08
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5