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

• ChemBase编号: 615485
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: N1(c2nc(ccn2)NCC)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C15H26N6O/c1-3-16-14-4-5-17-15(18-14)21-10-12(13(22)11-21)20-8-6-19(2)7-9-20/h4-5,12-13,22H,3,6-11H2,1-2H3,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: MJXHDFUCBZFEQX-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1651945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7284982
• LogD (pH = 7.4): -0.271015
• Log P: 0.38428023
• 摩尔折射率: 90.0857 cm^3
• 极化性: 33.292458 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -0.28
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4