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

• ChemBase编号: 837227
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)nc(ccn1)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nccc(n1)NC
• InChI: InChI=1S/C17H30N6O/c1-3-21-6-8-22(9-7-21)10-14-11-23(12-15(14)13-24)17-19-5-4-16(18-2)20-17/h4-5,14-15,24H,3,6-13H2,1-2H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: XBEWLEQDRZFQKO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-(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): -3.9701772
• LogD (pH = 7.4): -1.2125404
• Log P: 0.1619744
• 摩尔折射率: 100.2737 cm^3
• 极化性: 36.971127 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: 0.77
• LOG S: -1.29
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6