N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 456641
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ncnc2)C)C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cncnc1C
• InChI: InChI=1S/C17H27N5O2S/c1-4-19-17(24)15-8-13(10-22(15)6-5-7-25-3)21-16(23)14-9-18-11-20-12(14)2/h9,11,13,15H,4-8,10H2,1-3H3,(H,19,24)(H,21,23)/t13-,15-/m0/s1
• InChIKey: SQZHUWJZPOZPNM-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[3-(methylthio)propyl]pyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.330424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9016974
• LogD (pH = 7.4): -0.47904938
• Log P: -0.3060143
• 摩尔折射率: 101.0093 cm^3
• 极化性: 38.488365 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.77
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8