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

• ChemBase编号: 604415
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ncnc2)C)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1cncnc1C
• InChI: InChI=1S/C19H24N6O2/c1-3-22-19(27)17-7-15(11-25(17)10-14-5-4-6-20-8-14)24-18(26)16-9-21-12-23-13(16)2/h4-6,8-9,12,15,17H,3,7,10-11H2,1-2H3,(H,22,27)(H,24,26)/t15-,17-/m0/s1
• InChIKey: SULKDOHGBVDILA-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4354836
• LogD (pH = 7.4): -0.82474726
• Log P: -0.80744994
• 摩尔折射率: 101.6277 cm^3
• 极化性: 38.593235 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.51
• LOG S: -0.61
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6