(5S)-5-[({[2-(propan-2-yl)pyrimidin-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 606595
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nccc1CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1ccccn1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)19-21-10-8-17(23-19)13-24(11-15-5-3-4-9-20-15)12-16-6-7-18(25)22-16/h3-5,8-10,14,16H,6-7,11-13H2,1-2H3,(H,22,25)/t16-/m0/s1
• InChIKey: OWDKVUKRKNFCIH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[2-(propan-2-yl)pyrimidin-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(2-isopropylpyrimidin-4-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(2-isopropylpyrimidin-4-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.935589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5987962
• LogD (pH = 7.4): 1.7994792
• Log P: 1.8027482
• 摩尔折射率: 96.4612 cm^3
• 极化性: 37.572678 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.09
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7