5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 366581
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O2/c1-9-14(16(23)22-17(24)19-9)12-8-13(20-10-4-2-3-5-10)21-15-11(12)6-7-18-15/h6-8,10H,2-5H2,1H3,(H2,18,20,21)(H2,19,22,23,24)
• InChIKey: HSJDSMLHXLRXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.902001
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.588169
• LogD (pH = 7.4): 1.6826313
• Log P: 1.6853586
• 摩尔折射率: 92.0432 cm^3
• 极化性: 34.322258 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 3