5-(2-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 725459
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2n(c(nn2)CO)C)CCC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H22N6O4/c1-20-12(9-23)18-19-14(20)10-4-3-5-22(8-10)13(24)6-11-7-17-16(26)21(2)15(11)25/h7,10,23H,3-6,8-9H2,1-2H3,(H,17,26)
• InChIKey: PUWUBZZDYHYEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-(2-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.557764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4721267
• LogD (pH = 7.4): -2.4723816
• Log P: -2.4720826
• 摩尔折射率: 93.3986 cm^3
• 极化性: 34.67459 Å^3
• 极化表面积: 120.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.29
• 极化表面积: 126.11 Å^2
• 可自由旋转的化学键: 4