N-[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 621586
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C15H19N7O2S/c1-25-15-20-12(16)6-13(21-15)22-5-2-9(11(23)8-22)19-14(24)10-7-17-3-4-18-10/h3-4,6-7,9,11,23H,2,5,8H2,1H3,(H,19,24)(H2,16,20,21)/t9-,11-/m1/s1
• InChIKey: LSZCDEGKJNVVFO-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[6-amino-2-(methylthio)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500874
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7466351
• LogD (pH = 7.4): -0.40778723
• Log P: -0.03081879
• 摩尔折射率: 97.0906 cm^3
• 极化性: 35.559937 Å^3
• 极化表面积: 130.15 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: 6
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.02
• 极化表面积: 130.15 Å^2
• 可自由旋转的化学键: 4