3-[(4-{[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)amino]phenol

• ChemBase编号: 827823
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(N[C@@H]2[C@H](CN(C2)C)OCC)cc(n1)C)Nc1cc(O)ccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-4-25-16-11-23(3)10-15(16)21-17-8-12(2)19-18(22-17)20-13-6-5-7-14(24)9-13/h5-9,15-16,24H,4,10-11H2,1-3H3,(H2,19,20,21,22)/t15-,16-/m0/s1
• InChIKey: KIOSYFZCGLOXEL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-{[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• 别名: 3-[(4-{[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• Acid pKa: 9.639957
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1710567
• LogD (pH = 7.4): 1.6054866
• Log P: 2.2096272
• 摩尔折射率: 99.4168 cm^3
• 极化性: 37.157513 Å^3
• 极化表面积: 82.54 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -1.63
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 6