N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 761697
• 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)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C16H17N5OS/c1-10-11-3-2-4-12(11)19-14(18-10)5-6-17-15(22)13-9-21-7-8-23-16(21)20-13/h7-9H,2-6H2,1H3,(H,17,22)
• InChIKey: NWMIKGBLKWGMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.254469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8168173
• LogD (pH = 7.4): 1.8171837
• Log P: 1.8171885
• 摩尔折射率: 99.6514 cm^3
• 极化性: 32.757626 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.11
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4