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

• ChemBase编号: 398470
• 分子式: C18H33N7O
• 平均质量: 363.50092
• 单一同位素质量: 363.27465871
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)N)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C18H33N7O/c1-4-23-5-7-24(8-6-23)10-14-11-25(12-15(14)13-26)17-9-16(19)20-18(21-17)22(2)3/h9,14-15,26H,4-8,10-13H2,1-3H3,(H2,19,20,21)/t14-,15-/m1/s1
• InChIKey: FWEPFTCJFNCFKX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.6721673
• LogD (pH = 7.4): -0.8374766
• Log P: 0.56277174
• 摩尔折射率: 109.5224 cm^3
• 极化性: 39.951283 Å^3
• 极化表面积: 84.99 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: 0.32
• LOG S: -1.12
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 6