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

• ChemBase编号: 787876
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cc(nc1SC)N
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C17H29N5O2S/c1-25-17-19-15(18)11-16(20-17)22-5-4-14(13(12-22)3-2-8-23)21-6-9-24-10-7-21/h11,13-14,23H,2-10,12H2,1H3,(H2,18,19,20)/t13-,14+/m1/s1
• InChIKey: NJUDLJBBZGDJPA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2142253
• LogD (pH = 7.4): 0.7440201
• Log P: 1.5648595
• 摩尔折射率: 105.2559 cm^3
• 极化性: 39.224586 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.67
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6