4-(2-methylpropyl)-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 520155
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)10-16-11-18(24-20(21)23-16)19(26)25-8-5-17(6-9-25)27-13-15-4-3-7-22-12-15/h3-4,7,11-12,14,17H,5-6,8-10,13H2,1-2H3,(H2,21,23,24)
• InChIKey: IWGDMCDARYFEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methylpropyl)-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-isobutyl-6-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.144287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5541875
• LogD (pH = 7.4): 1.6140862
• Log P: 1.6149188
• 摩尔折射率: 105.1677 cm^3
• 极化性: 39.521214 Å^3
• 极化表面积: 94.23 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.08
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 6