1-{1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 756841
• 分子式: C23H38N6O2
• 平均质量: 430.58682
• 单一同位素质量: 430.30562449
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)N)C
• InChI: InChI=1S/C23H38N6O2/c1-15(2)13-18-14-20(27-23(24)26-18)22(31)29-11-7-19(8-12-29)28-9-5-17(6-10-28)21(30)25-16(3)4/h14-17,19H,5-13H2,1-4H3,(H,25,30)(H2,24,26,27)
• InChIKey: BMDSQRIZDRNIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[(2-amino-6-isobutyl-4-pyrimidinyl)carbonyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.785899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8420824
• LogD (pH = 7.4): -0.33685732
• Log P: 1.4369652
• 摩尔折射率: 123.9558 cm^3
• 极化性: 46.87761 Å^3
• 极化表面积: 104.45 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: 0.11
• LOG S: -4.08
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4