(2-methoxyethyl)({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase编号: 450669
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1c(nccc1CN(Cc1sccc1)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H23N3OS/c1-13(2)16-17-7-6-14(18-16)11-19(8-9-20-3)12-15-5-4-10-21-15/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: PEMDUTCVCQDYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-2-methoxy-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1738944
• LogD (pH = 7.4): 3.2787209
• Log P: 3.349318
• 摩尔折射率: 87.1146 cm^3
• 极化性: 33.651524 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.48
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8