N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 616823
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H27N5O4/c1-3-19-18(26)15-8-12(10-23(15)13-4-6-27-7-5-13)22-17(25)14-9-20-11(2)21-16(14)24/h9,12-13,15H,3-8,10H2,1-2H3,(H,19,26)(H,22,25)(H,20,21,24)/t12-,15-/m0/s1
• InChIKey: UWTUOJHTFSHMQR-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.032177
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2893925
• LogD (pH = 7.4): -2.5946035
• Log P: -2.3228288
• 摩尔折射率: 98.5015 cm^3
• 极化性: 38.108696 Å^3
• 极化表面积: 112.13 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: 6
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.61
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5