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

• ChemBase编号: 860136
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)C)N1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H36N6O/c1-3-24-8-10-25(11-9-24)13-18-14-27(15-19(18)16-28)20-12-17(2)22-21(23-20)26-6-4-5-7-26/h12,18-19,28H,3-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SNSHZHPRLPKUFE-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.376699
• LogD (pH = 7.4): -0.3745797
• Log P: 1.3344078
• 摩尔折射率: 116.641 cm^3
• 极化性: 43.528248 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.13
• LOG S: -1.99
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6