6-(1-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 686347
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(C(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C18H27N5O3/c1-21(2)7-8-23-11-14(9-17(23)25)18(26)22-5-3-13(4-6-22)15-10-16(24)20-12-19-15/h10,12-14H,3-9,11H2,1-2H3,(H,19,20,24)
• InChIKey: KUHDKSJPESNIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-[1-({1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-3-yl}carbonyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.474401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5866237
• LogD (pH = 7.4): -2.8343294
• Log P: -1.9618862
• 摩尔折射率: 99.0859 cm^3
• 极化性: 37.38085 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.92
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5