5-ethyl-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrimidin-4-amine

• ChemBase编号: 327946
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(ncc1CC)C)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: CCc1cnc(nc1N[C@H]1COC[C@@H]1N1CCOCC1)C
• InChI: InChI=1S/C15H24N4O2/c1-3-12-8-16-11(2)17-15(12)18-13-9-21-10-14(13)19-4-6-20-7-5-19/h8,13-14H,3-7,9-10H2,1-2H3,(H,16,17,18)/t13-,14-/m0/s1
• InChIKey: NRCSDHXJUWQDBS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.782934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.038622238
• LogD (pH = 7.4): 1.1613965
• Log P: 1.1948619
• 摩尔折射率: 83.0047 cm^3
• 极化性: 31.245426 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.0
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4