N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 506339
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)NC)C1)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H24N6O3/c1-3-20-17(26)15-7-13(10-24(15)11-14-5-4-6-27-14)23-16(25)12-8-21-18(19-2)22-9-12/h4-6,8-9,13,15H,3,7,10-11H2,1-2H3,(H,20,26)(H,23,25)(H,19,21,22)/t13-,15-/m0/s1
• InChIKey: HKPBADFAIPWMIF-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(2-furylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.732289
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1965166
• LogD (pH = 7.4): -0.52999794
• Log P: -0.5093369
• 摩尔折射率: 101.7238 cm^3
• 极化性: 37.619267 Å^3
• 极化表面积: 112.39 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: 6
• 质子供体: 3
• Log P: -1.3
• LOG S: -2.12
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 7