2-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 399162
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H31N5O3/c1-15-22-13-18(19(27)23-15)21(29)25-11-6-17(7-12-25)26-10-4-5-16(14-26)20(28)24-8-2-3-9-24/h13,16-17H,2-12,14H2,1H3,(H,22,23,27)
• InChIKey: GUGSNOZMZYUSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.896152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.353883
• LogD (pH = 7.4): -3.0462995
• Log P: -1.8167505
• 摩尔折射率: 109.8752 cm^3
• 极化性: 42.16504 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.94
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3