{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 782317
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: n1c(ncc(c1C)C(NCc1c(ccs1)C)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1sccc1C
• InChI: InChI=1S/C18H20N4S/c1-12-6-9-23-17(12)11-20-13(2)16-10-21-18(22-14(16)3)15-4-7-19-8-5-15/h4-10,13,20H,11H2,1-3H3
• InChIKey: DFFGLXAKWFFMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7050358
• LogD (pH = 7.4): 2.4498825
• Log P: 3.4362879
• 摩尔折射率: 104.7785 cm^3
• 极化性: 36.73825 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 1.78
• LOG S: -4.21
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5