N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 436068
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H18N4O2/c1-11-18-10-13(16(22)19-11)15(21)17-7-9-20-8-6-12-4-2-3-5-14(12)20/h2-5,10H,6-9H2,1H3,(H,17,21)(H,18,19,22)
• InChIKey: BPRXUFMYKVGUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.946683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.586594
• LogD (pH = 7.4): 2.5937126
• Log P: 2.5939257
• 摩尔折射率: 85.4434 cm^3
• 极化性: 31.060331 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.55
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4