N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 574699
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)SCC)CC1)O)c1nccnc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H22N6O2S/c1-2-26-17-20-7-12(8-21-17)10-23-6-3-13(15(24)11-23)22-16(25)14-9-18-4-5-19-14/h4-5,7-9,13,15,24H,2-3,6,10-11H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: VCMJOLCUYHTHBL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-((3R*,4R*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504053
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3651878
• LogD (pH = 7.4): -0.35851824
• Log P: -0.304425
• 摩尔折射率: 100.6751 cm^3
• 极化性: 38.442432 Å^3
• 极化表面积: 104.13 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: 7
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.69
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 6