N-ethyl-N-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 448444
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccncc3)CCC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C21H27N7/c1-3-26(2)19-8-11-24-21(25-19)28-13-4-5-18(16-28)20-23-12-14-27(20)15-17-6-9-22-10-7-17/h6-12,14,18H,3-5,13,15-16H2,1-2H3
• InChIKey: XQVOSLLAXPUGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69533986
• LogD (pH = 7.4): 2.8210495
• Log P: 3.0565557
• 摩尔折射率: 112.9777 cm^3
• 极化性: 41.600647 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.21
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6