4-cyclobutyl-6-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-2-amine

• ChemBase编号: 648916
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c12=NCCCn1c(cs2)CCNc1nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(NCCc2csc3=NCCCn23)nc(c1)C1CCC1
• InChI: InChI=1S/C17H23N5S/c1-12-10-15(13-4-2-5-13)21-16(20-12)18-8-6-14-11-23-17-19-7-3-9-22(14)17/h10-11,13H,2-9H2,1H3,(H,18,20,21)
• InChIKey: KHCHJCRFSFJSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.932975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41618773
• LogD (pH = 7.4): 1.7545806
• Log P: 1.872029
• 摩尔折射率: 98.0886 cm^3
• 极化性: 35.985912 Å^3
• 极化表面积: 53.41 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: 2.72
• LOG S: -3.93
• 极化表面积: 53.41 Å^2
• 可自由旋转的化学键: 5