5-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 610321
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N6O2/c1-10-3-4-13(11(2)21-10)14-6-8-19-16(22-14)18-7-5-12-9-20-17(25)23-15(12)24/h3-4,6,8-9H,5,7H2,1-2H3,(H,18,19,22)(H2,20,23,24,25)
• InChIKey: DHJINXBWDCDPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012772
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.14460804
• LogD (pH = 7.4): 0.3336956
• Log P: 0.3461698
• 摩尔折射率: 93.2472 cm^3
• 极化性: 35.76177 Å^3
• 极化表面积: 108.9 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: 3
• Log P: 1.39
• LOG S: -2.85
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5