5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 637175
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(CN(Cc2cscc2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H22N4OS/c1-20(10-13-4-6-22-12-13)11-14-7-17-16(18-8-14)19-9-15-3-2-5-21-15/h4,6-8,12,15H,2-3,5,9-11H2,1H3,(H,17,18,19)
• InChIKey: QZTIGNVOKIESIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[methyl(3-thienylmethyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07916209
• LogD (pH = 7.4): 1.7146871
• Log P: 2.0662005
• 摩尔折射率: 91.3779 cm^3
• 极化性: 34.143375 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.82
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7