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

• ChemBase编号: 825811
• 分子式: C16H29N7O
• 平均质量: 335.44776
• 单一同位素质量: 335.24335858
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(nc1N)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C16H29N7O/c1-18-14-7-15(20-16(17)19-14)23-9-12(13(10-23)11-24)8-22-5-3-21(2)4-6-22/h7,12-13,24H,3-6,8-11H2,1-2H3,(H3,17,18,19,20)/t12-,13-/m1/s1
• InChIKey: YBXXCICNQWIVMR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40763
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.685387
• LogD (pH = 7.4): -1.7457252
• Log P: -0.42930198
• 摩尔折射率: 100.539 cm^3
• 极化性: 36.274532 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -0.55
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5