3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 549584
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C17H26N6O2/c1-12-13(2)19-11-20-15(12)21-6-8-22(9-7-21)16(24)14-4-3-5-23(10-14)17(18)25/h11,14H,3-10H2,1-2H3,(H2,18,25)
• InChIKey: PYPFWZBNQNXVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.735744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45394108
• LogD (pH = 7.4): -0.0035083545
• Log P: 0.0069244085
• 摩尔折射率: 95.9386 cm^3
• 极化性: 35.608776 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.1
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2