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

• ChemBase编号: 391444
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(nc(cc1N1CCC(c2n(Cc3cnccc3)ccn2)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H27N7/c1-16-13-19(25-21(24-16)26(2)3)27-10-6-18(7-11-27)20-23-9-12-28(20)15-17-5-4-8-22-14-17/h4-5,8-9,12-14,18H,6-7,10-11,15H2,1-3H3
• InChIKey: BXHGALUIEQPRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-{4-[1-(pyridin-3-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): -0.19777162
• LogD (pH = 7.4): 2.06374
• Log P: 2.6752105
• 摩尔折射率: 112.9746 cm^3
• 极化性: 41.52487 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: 2.3
• LOG S: -2.62
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5