[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 654278
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O2S/c1-20-3-5-21(6-4-20)9-14-10-22(11-15(14)12-23)16(24)13-7-18-17(25-2)19-8-13/h7-8,14-15,23H,3-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DYHAINKDYQBTFP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3009312
• LogD (pH = 7.4): -1.5447017
• Log P: -0.4439035
• 摩尔折射率: 102.2199 cm^3
• 极化性: 38.784386 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.51
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5