N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 591742
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)C1CCCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCCC1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C20H31N5O2/c1-3-21-20(27)18-10-16(13-25(18)17-8-6-4-5-7-9-17)24-19(26)15-11-22-14(2)23-12-15/h11-12,16-18H,3-10,13H2,1-2H3,(H,21,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: YKLYKXXYDVVCLK-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-1-cycloheptyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-2-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.303136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2908667
• LogD (pH = 7.4): 0.4768779
• Log P: 1.13818
• 摩尔折射率: 104.8201 cm^3
• 极化性: 40.213562 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.85
• LOG S: -2.65
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5