(3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 480632
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)c2c(nc(n1)C)CNC2
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C16H26N6O/c1-11-18-13-8-17-7-12(13)16(19-11)22-9-14(15(23)10-22)21-5-3-20(2)4-6-21/h14-15,17,23H,3-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: GYGAIKMWGCEADU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-4-(4-methyl-1-piperazinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.168013
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3520536
• LogD (pH = 7.4): -1.0105573
• Log P: -0.0916152
• 摩尔折射率: 91.1021 cm^3
• 极化性: 34.706345 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.9
• LOG S: 0.5
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 2