2-cyclopropyl-4-hydroxy-N-[3-(1H-indol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 722708
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(c(C(=O)NCCCn2ccc3c2cccc3)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-18(15-12-21-17(14-6-7-14)22-19(15)25)20-9-3-10-23-11-8-13-4-1-2-5-16(13)23/h1-2,4-5,8,11-12,14H,3,6-7,9-10H2,(H,20,24)(H,21,22,25)
• InChIKey: JUAIYDJMKDMEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[3-(1H-indol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[3-(indol-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[3-(1H-indol-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5026689
• LogD (pH = 7.4): 3.502539
• Log P: 3.5026727
• 摩尔折射率: 95.953 cm^3
• 极化性: 37.01938 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6