5-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 640277
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H22N6O3/c27-17(10-15-11-23-20(29)24-19(15)28)25-8-3-4-14(12-25)18-22-7-9-26(18)13-16-5-1-2-6-21-16/h1-2,5-7,9,11,14H,3-4,8,10,12-13H2,(H2,23,24,28,29)
• InChIKey: ZIAGKXYPGXZAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1930386
• LogD (pH = 7.4): -0.48246938
• Log P: -0.45285112
• 摩尔折射率: 104.0763 cm^3
• 极化性: 39.841503 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -0.15
• LOG S: -1.96
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 5