methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 341892
• 分子式: C17H20N4S2
• 平均质量: 344.4975
• 单一同位素质量: 344.11293866
• SMILES: n1c(scc1CN(Cc1nc(ncc1)C(C)C)C)c1sccc1
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H20N4S2/c1-12(2)16-18-7-6-13(19-16)9-21(3)10-14-11-23-17(20-14)15-5-4-8-22-15/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: JMELJEJCHWUWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.757372
• LogD (pH = 7.4): 3.9876556
• Log P: 3.9915462
• 摩尔折射率: 105.8589 cm^3
• 极化性: 37.3495 Å^3
• 极化表面积: 41.91 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: 3.08
• LOG S: -3.33
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6