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

• ChemBase编号: 688609
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(ncc1)C(C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H24N4S/c1-10(2)16-17-8-7-14(19-16)9-20(6)11(3)15-12(4)21-13(5)18-15/h7-8,10-11H,9H2,1-6H3
• InChIKey: QILLMBHCNLFYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.305818
• LogD (pH = 7.4): 3.6982625
• Log P: 3.7064753
• 摩尔折射率: 87.8583 cm^3
• 极化性: 33.760178 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.25
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5