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

• ChemBase编号: 532826
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCC1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-19-17(25)15-7-14(10-23(15)18(26)12-5-4-6-12)22-16(24)13-8-20-11(2)21-9-13/h8-9,12,14-15H,3-7,10H2,1-2H3,(H,19,25)(H,22,24)/t14-,15-/m0/s1
• InChIKey: DXBOAKVHVTVFPZ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.29662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53006643
• LogD (pH = 7.4): -0.5300482
• Log P: -0.5300474
• 摩尔折射率: 95.4763 cm^3
• 极化性: 36.274204 Å^3
• 极化表面积: 104.29 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: -0.83
• LOG S: -2.42
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5