N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 665800
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H32N6O2/c1-14-12-17(26)23-19(22-14)21-8-7-20-18(27)15-4-3-9-25(13-15)16-5-10-24(2)11-6-16/h12,15-16H,3-11,13H2,1-2H3,(H,20,27)(H2,21,22,23,26)
• InChIKey: YMEGYRGCVIUYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.077249
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.751237
• LogD (pH = 7.4): -3.3986535
• Log P: -1.6059808
• 摩尔折射率: 107.1592 cm^3
• 极化性: 40.643112 Å^3
• 极化表面积: 89.07 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: 3
• Log P: -0.24
• LOG S: -3.05
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 6