1-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 466565
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O3/c1-3-23(12-16-6-8-21-9-7-16)17-5-4-10-24(13-17)18(26)14-25-11-15(2)19(27)22-20(25)28/h6-9,11,17H,3-5,10,12-14H2,1-2H3,(H,22,27,28)
• InChIKey: HHAZXHDHVCJEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-2-oxoethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.015102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.657529
• LogD (pH = 7.4): -0.90893096
• Log P: 0.0684248
• 摩尔折射率: 105.3579 cm^3
• 极化性: 40.527473 Å^3
• 极化表面积: 85.85 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: 1
• Log P: 0.44
• LOG S: -1.09
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6