1-cyclohexanecarbonyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 516998
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCc2n3c(=NCCC3)sc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C20H30N4O2S/c25-18(21-11-9-16-14-27-20-22-10-5-13-23(16)20)17-8-4-12-24(17)19(26)15-6-2-1-3-7-15/h14-15,17H,1-13H2,(H,21,25)
• InChIKey: WLLPOFSDWPDHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.478512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14071432
• LogD (pH = 7.4): 1.1104487
• Log P: 1.2266606
• 摩尔折射率: 109.5946 cm^3
• 极化性: 41.792156 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.25
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5