2-(ethylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 818460
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-17-16-18-6-12(7-19-16)15(22)20-14-9-23-8-11(14)5-13-4-10(2)21-24-13/h4,6-7,11,14H,3,5,8-9H2,1-2H3,(H,20,22)(H,17,18,19)/t11-,14+/m1/s1
• InChIKey: PFQVYLGYXRBSCH-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7862015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14873911
• LogD (pH = 7.4): -0.14864564
• Log P: -0.1486443
• 摩尔折射率: 90.3733 cm^3
• 极化性: 32.79655 Å^3
• 极化表面积: 102.17 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: 2
• Log P: -0.4
• LOG S: -2.58
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6