2-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 743137
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(nc(cc1C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C18H25N5O3/c1-10(2)4-13-7-15(22-18(19)20-13)17(24)21-16-9-25-8-12(16)6-14-5-11(3)23-26-14/h5,7,10,12,16H,4,6,8-9H2,1-3H3,(H,21,24)(H2,19,20,22)/t12-,16+/m1/s1
• InChIKey: ICPIULSFRXUXBX-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1415553
• LogD (pH = 7.4): 1.1421797
• Log P: 1.1421877
• 摩尔折射率: 98.1273 cm^3
• 极化性: 36.384907 Å^3
• 极化表面积: 116.16 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: 1.63
• LOG S: -3.21
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6