[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 644247
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)nc(cc(n1)C)NC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C18H32N6O/c1-4-22-5-7-23(8-6-22)10-15-11-24(12-16(15)13-25)18-20-14(2)9-17(19-3)21-18/h9,15-16,25H,4-8,10-13H2,1-3H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: IARGWABBJPMDSL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3955803
• LogD (pH = 7.4): -1.4235302
• Log P: 0.29334456
• 摩尔折射率: 104.8652 cm^3
• 极化性: 38.73381 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 1.23
• LOG S: -1.78
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6