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

• ChemBase编号: 792528
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C14H22N4O2S/c1-17(2)6-11-7-18(8-12(11)9-19)13(20)10-4-15-14(21-3)16-5-10/h4-5,11-12,19H,6-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: WAGJAGBKYWJMKT-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5844688
• LogD (pH = 7.4): -2.101727
• Log P: -0.29102308
• 摩尔折射率: 86.1698 cm^3
• 极化性: 32.46752 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5