N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 374802
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-17(24-10-5-9-20-19(24)21-14)18(25)22-16-8-11-23(13-16)12-15-6-3-2-4-7-15/h2-7,9-10,16H,8,11-13H2,1H3,(H,22,25)/t16-/m0/s1
• InChIKey: AJCBZZOCRPOFTI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8890915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8811824
• LogD (pH = 7.4): -0.11305946
• Log P: 0.6243021
• 摩尔折射率: 98.432 cm^3
• 极化性: 36.609627 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4