2-cyclopropyl-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 548595
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(N1C(C=CC1)C(C)C)c1c(nc(nc1)C1CC1)O
• Canonical SMILES: CC(C1C=CCN1C(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C15H19N3O2/c1-9(2)12-4-3-7-18(12)15(20)11-8-16-13(10-5-6-10)17-14(11)19/h3-4,8-10,12H,5-7H2,1-2H3,(H,16,17,19)
• InChIKey: ALAUSEPTVHUYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.881063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1688054
• LogD (pH = 7.4): 3.1686697
• Log P: 3.1688092
• 摩尔折射率: 77.6761 cm^3
• 极化性: 28.640467 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.75
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3