[(3-methylthiophen-2-yl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 414827
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: c1(c(ccs1)C)CN(Cc1nc(ncc1)C(C)C)Cc1ncccc1
• Canonical SMILES: CC(c1nccc(n1)CN(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C20H24N4S/c1-15(2)20-22-10-7-18(23-20)13-24(12-17-6-4-5-9-21-17)14-19-16(3)8-11-25-19/h4-11,15H,12-14H2,1-3H3
• InChIKey: TULHLTODUPJORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(2-isopropylpyrimidin-4-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.216833
• LogD (pH = 7.4): 4.6110964
• Log P: 4.619375
• 摩尔折射率: 103.0458 cm^3
• 极化性: 39.731857 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.01
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 7