3-[(3R,4S)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 502804
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C20H33N5O3/c1-14(2)16-12-17(23-20(21)22-16)19(27)25-6-5-18(15(13-25)4-3-9-26)24-7-10-28-11-8-24/h12,14-15,18,26H,3-11,13H2,1-2H3,(H2,21,22,23)/t15-,18+/m1/s1
• InChIKey: DVYRQFJWABCBEI-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-amino-6-isopropylpyrimidine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.04439
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3906976
• LogD (pH = 7.4): 0.2848073
• Log P: 0.6984185
• 摩尔折射率: 109.7341 cm^3
• 极化性: 41.475845 Å^3
• 极化表面积: 104.81 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: -0.04
• LOG S: -3.33
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6