(3S,4S)-4-{methyl[(3-methylpyridin-2-yl)methyl]amino}-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 835097
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)c1ncccc1)O)N(Cc1ncccc1C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1ncccc1C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-16-6-5-9-24-19(16)13-27(2)20-14-28(15-21(20)29)12-17-10-25-22(26-11-17)18-7-3-4-8-23-18/h3-11,20-21,29H,12-15H2,1-2H3/t20-,21-/m0/s1
• InChIKey: HHDQQIDZZPUHFK-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{methyl[(3-methylpyridin-2-yl)methyl]amino}-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{methyl[(3-methylpyridin-2-yl)methyl]amino}-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{methyl[(3-methyl-2-pyridinyl)methyl]amino}-1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184789
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5147475
• LogD (pH = 7.4): 1.2734147
• Log P: 1.891198
• 摩尔折射率: 122.8047 cm^3
• 极化性: 44.224968 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 0.54
• LOG S: -0.2
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6