N-(1H-imidazol-2-ylmethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 723143
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(NCc2ncc[nH]2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC(CC1)NCc1[nH]ccn1)Oc1cccnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-19(25-13-26-20(14)28-17-4-3-7-21-15(17)2)27-10-5-16(6-11-27)24-12-18-22-8-9-23-18/h3-4,7-9,13,16,24H,5-6,10-12H2,1-2H3,(H,22,23)
• InChIKey: PUBBMULVCIDAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.62341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0110601
• LogD (pH = 7.4): 0.87293595
• Log P: 1.5970284
• 摩尔折射率: 108.5453 cm^3
• 极化性: 40.89681 Å^3
• 极化表面积: 91.85 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: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.94
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6