5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 553751
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(nc1)NC(C)C)Cc1ncccc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C20H25N5S/c1-15(2)24-20-22-10-17(11-23-20)12-25(13-18-6-4-5-8-21-18)14-19-16(3)7-9-26-19/h4-11,15H,12-14H2,1-3H3,(H,22,23,24)
• InChIKey: IDZUKEDHAUWQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrimidin-2-amine
• 别名: N-isopropyl-5-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5691504
• LogD (pH = 7.4): 3.597642
• Log P: 3.6551278
• 摩尔折射率: 109.0494 cm^3
• 极化性: 40.944614 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.21
• LOG S: -2.31
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 8