1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 739373
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H32N6O2/c1-14-12-17(23-19(20)22-14)24-9-5-16(6-10-24)25-8-3-4-15(13-25)18(26)21-7-11-27-2/h12,15-16H,3-11,13H2,1-2H3,(H,21,26)(H2,20,22,23)
• InChIKey: YKQSPUAZUVWPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2-amino-6-methylpyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.595162
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.851806
• LogD (pH = 7.4): -2.4553318
• Log P: 0.35904926
• 摩尔折射率: 108.1437 cm^3
• 极化性: 40.348507 Å^3
• 极化表面积: 96.61 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: 2
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6