(2-methoxyethyl)[(2-propylpyrimidin-5-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 739352
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1c(ncc(CN(Cc2sccc2)CCOC)c1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN(Cc1cccs1)CCOC
• InChI: InChI=1S/C16H23N3OS/c1-3-5-16-17-10-14(11-18-16)12-19(7-8-20-2)13-15-6-4-9-21-15/h4,6,9-11H,3,5,7-8,12-13H2,1-2H3
• InChIKey: ZDTYXMVVBJOURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(2-propylpyrimidin-5-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(2-propylpyrimidin-5-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[(2-propylpyrimidin-5-yl)methyl](2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1421397
• LogD (pH = 7.4): 2.7549663
• Log P: 3.0737853
• 摩尔折射率: 87.6633 cm^3
• 极化性: 33.651295 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.6
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9