N-[(3R,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 827714
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(nc2)NC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H28N6O3/c1-3-20-17(26)15-8-13(11-24(15)14-4-6-27-7-5-14)23-16(25)12-9-21-18(19-2)22-10-12/h9-10,13-15H,3-8,11H2,1-2H3,(H,20,26)(H,23,25)(H,19,21,22)/t13-,15+/m1/s1
• InChIKey: UHKMSFVDNRYVEX-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.782572
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2043118
• LogD (pH = 7.4): -1.6218437
• Log P: -1.3328706
• 摩尔折射率: 103.1958 cm^3
• 极化性: 38.490257 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.09
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6