1-(2-{[2-(3-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 779746
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1c(ccs1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCc1sccc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-5-9-21-13(11)2-6-16-15-17-7-3-14(18-15)19-8-4-12(20)10-19/h3,5,7,9,12,20H,2,4,6,8,10H2,1H3,(H,16,17,18)
• InChIKey: KXQICMRARDFBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(3-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(3-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[2-(3-methyl-2-thienyl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.789049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3624063
• LogD (pH = 7.4): 2.4343286
• Log P: 2.601338
• 摩尔折射率: 87.8722 cm^3
• 极化性: 31.69713 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.78
• LOG S: -3.79
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5