6-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2-phenylpyrimidin-4-amine

• ChemBase编号: 737804
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(nc(cc1N[C@@H]1[C@@H](N2CCOCC2)COC1)C)c1ccccc1
• Canonical SMILES: Cc1cc(N[C@H]2COC[C@@H]2N2CCOCC2)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-14-11-18(22-19(20-14)15-5-3-2-4-6-15)21-16-12-25-13-17(16)23-7-9-24-10-8-23/h2-6,11,16-17H,7-10,12-13H2,1H3,(H,20,21,22)/t16-,17-/m0/s1
• InChIKey: ACFMTOFJRNOZRO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2-phenylpyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2-phenylpyrimidin-4-amine
• 别名: 6-methyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.320496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.858594
• LogD (pH = 7.4): 2.2693954
• Log P: 2.3188832
• 摩尔折射率: 108.7407 cm^3
• 极化性: 37.896923 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: 3.03
• LOG S: -3.26
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4