5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 390366
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(ncc(CN(Cc2nccs2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C15H21N5OS/c1-20(11-14-16-4-6-22-14)10-12-7-17-15(18-8-12)19-9-13-3-2-5-21-13/h4,6-8,13H,2-3,5,9-11H2,1H3,(H,17,18,19)
• InChIKey: NBLNQOSTRRIBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37322763
• LogD (pH = 7.4): 0.9994414
• Log P: 1.0177177
• 摩尔折射率: 88.8075 cm^3
• 极化性: 33.28865 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.53
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7