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

• ChemBase编号: 754844
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-27-17-11-16(23-19(20)24-17)25-8-4-15(5-9-25)18-22-7-10-26(18)13-14-3-2-6-21-12-14/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H2,20,23,24)
• InChIKey: VBGMTKNJFLUNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.355608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.39498344
• LogD (pH = 7.4): 1.791918
• Log P: 2.0436568
• 摩尔折射率: 105.4316 cm^3
• 极化性: 38.612835 Å^3
• 极化表面积: 94.98 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.73
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5