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

• ChemBase编号: 467624
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-16(2)25-19-7-9-24-21(26-19)28-11-4-6-18(15-28)20-23-10-12-27(20)14-17-5-3-8-22-13-17/h3,5,7-10,12-13,16,18H,4,6,11,14-15H2,1-2H3,(H,24,25,26)
• InChIKey: OUWSWIHMPJYPAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 113.1617 cm^3
• 极化性: 41.602642 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5484085
• LogD (pH = 7.4): 2.5878813
• Log P: 2.837865

Provided by Chembridge

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.47