4-methyl-N-[(1R,3S)-3-[(oxan-4-yl)carbamoyl]cyclopentyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 853106
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NC3CCOCC3)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1cnc(nc1C)C(C)C)NC1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-12(2)18-21-11-17(13(3)22-18)20(26)24-16-5-4-14(10-16)19(25)23-15-6-8-27-9-7-15/h11-12,14-16H,4-10H2,1-3H3,(H,23,25)(H,24,26)/t14-,16+/m0/s1
• InChIKey: RWBRUTGYTFIBRQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1R,3S)-3-[(oxan-4-yl)carbamoyl]cyclopentyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(1R,3S)-3-[(oxan-4-yl)carbamoyl]cyclopentyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{(1R*,3S*)-3-[(tetrahydro-2H-pyran-4-ylamino)carbonyl]cyclopentyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.660767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85107994
• LogD (pH = 7.4): 0.8511947
• Log P: 0.85119635
• 摩尔折射率: 102.9622 cm^3
• 极化性: 39.32236 Å^3
• 极化表面积: 93.21 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: 0.05
• LOG S: -3.28
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5