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

• ChemBase编号: 547847
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: n1c(ncc(c1C)C(NCc1sc(cc1)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc(s1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C18H20N4S/c1-12-4-5-16(23-12)10-20-13(2)17-11-21-18(22-14(17)3)15-6-8-19-9-7-15/h4-9,11,13,20H,10H2,1-3H3
• InChIKey: RVQPGZYZBOXTSA-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}[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-[(5-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): 0.9311978
• LogD (pH = 7.4): 2.6829734
• Log P: 3.6098845
• 摩尔折射率: 104.7936 cm^3
• 极化性: 36.741848 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: 1.83
• LOG S: -4.29
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5