N,N-dimethyl-5-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 825677
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: n1c(scc1CN(Cc1cnc(nc1)N(C)C)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H23N5S/c1-11(2)14-18-13(10-21-14)9-20(5)8-12-6-16-15(17-7-12)19(3)4/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: ZHCLWCLBLNMKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9655052
• LogD (pH = 7.4): 2.591048
• Log P: 2.6092868
• 摩尔折射率: 88.5805 cm^3
• 极化性: 33.21892 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.52
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6