[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 430428
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H28N6O2/c1-14-17(9-20-18-3-4-21-25(14)18)19(27)24-11-15(16(12-24)13-26)10-23-7-5-22(2)6-8-23/h3-4,9,15-16,26H,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: AZBHYZMODZOGAB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8147626
• LogD (pH = 7.4): -2.060317
• Log P: -0.9481082
• 摩尔折射率: 115.716 cm^3
• 极化性: 39.479767 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.49
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4