N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 556078
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N([C@H]2CN(CC2)Cc2ccccc2)C)c(nc(nc1)C1CC1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C1CC1)[C@@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-23(16-9-10-24(13-16)12-14-5-3-2-4-6-14)20(26)17-11-21-18(15-7-8-15)22-19(17)25/h2-6,11,15-16H,7-10,12-13H2,1H3,(H,21,22,25)/t16-/m1/s1
• InChIKey: JZSZHMVOMJKKNF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.904738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72328556
• LogD (pH = 7.4): 2.4961417
• Log P: 3.2026393
• 摩尔折射率: 101.1104 cm^3
• 极化性: 38.143166 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5