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

• ChemBase编号: 395072
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H19N5O3/c1-8-3-11(23-20-8)4-10-6-22-7-13(10)19-14(21)12-5-17-15(16)18-9(12)2/h3,5,10,13H,4,6-7H2,1-2H3,(H,19,21)(H2,16,17,18)/t10-,13+/m1/s1
• InChIKey: AMHLSDGWZHZPGB-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-amino-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: 14.20141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.67784303
• LogD (pH = 7.4): -0.6758122
• Log P: -0.67578614
• 摩尔折射率: 84.7228 cm^3
• 极化性: 30.896574 Å^3
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.51
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 4