N,N,4-trimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 465077
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: n1c(nc(cc1N1CC(c2n(Cc3ncsc3)ccn2)CCC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H25N7S/c1-14-9-17(23-19(22-14)24(2)3)25-7-4-5-15(10-25)18-20-6-8-26(18)11-16-12-27-13-21-16/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3
• InChIKey: BTEMXEBTOGPLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.118122675
• LogD (pH = 7.4): 2.2107904
• Log P: 2.789055
• 摩尔折射率: 109.6637 cm^3
• 极化性: 40.213318 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5