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

• ChemBase编号: 432605
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-10(2)17-19-7-15(12(4)20-17)18(23)21-16-9-24-8-13(16)6-14-5-11(3)22-25-14/h5,7,10,13,16H,6,8-9H2,1-4H3,(H,21,23)/t13-,16+/m1/s1
• InChIKey: WYTHIEAGDMXFRF-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2479265
• LogD (pH = 7.4): 1.2480463
• Log P: 1.2480481
• 摩尔折射率: 93.9022 cm^3
• 极化性: 35.14969 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5