(3S,4S)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 605582
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(c2nc(nc(c2)C)c2cnccc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-14-10-18(22-19(21-14)15-4-3-5-20-11-15)25-12-16(17(26)13-25)24-8-6-23(2)7-9-24/h3-5,10-11,16-17,26H,6-9,12-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: GNPBCUCHTMFBHQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168029
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6049293
• LogD (pH = 7.4): 0.5493967
• Log P: 1.2779619
• 摩尔折射率: 113.043 cm^3
• 极化性: 39.60742 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -0.56
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3