1,3-dimethyl-6-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 621961
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)14-10-8-21(6-5-11(10)17-18-14)15(23)12-7-13(22)20(4)16(24)19(12)3/h7,9H,5-6,8H2,1-4H3,(H,17,18)
• InChIKey: OPPFQAQKGCTWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 14.406937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0056519588
• LogD (pH = 7.4): -0.0051714564
• Log P: -0.0051652845
• 摩尔折射率: 90.074 cm^3
• 极化性: 32.998116 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 2