N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 617610
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(c(C(=O)NCC2CN(CC2)C2CCCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-15-6-8-17(9-7-15)20-23-13-19(22(28)25-20)21(27)24-12-16-10-11-26(14-16)18-4-2-3-5-18/h6-9,13,16,18H,2-5,10-12,14H2,1H3,(H,24,27)(H,23,25,28)
• InChIKey: FTRXFLZUIFMXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.861465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69481635
• LogD (pH = 7.4): 1.7659919
• Log P: 3.9396734
• 摩尔折射率: 121.4266 cm^3
• 极化性: 42.507233 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.12
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5