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

• ChemBase编号: 528420
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(NCc2nocc2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC(CC1)NCc1nocc1)Oc1cccnc1C
• InChI: InChI=1S/C20H24N6O2/c1-14-19(23-13-24-20(14)28-18-4-3-8-21-15(18)2)26-9-5-16(6-10-26)22-12-17-7-11-27-25-17/h3-4,7-8,11,13,16,22H,5-6,9-10,12H2,1-2H3
• InChIKey: XJCWEHZBXZNBHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5970122
• LogD (pH = 7.4): 1.3981253
• Log P: 2.0883493
• 摩尔折射率: 107.1833 cm^3
• 极化性: 40.075912 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.17
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6