(3S,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 330006
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(c2nc(nc(c2)CCC)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N5O/c1-4-5-14-10-17(19-13(2)18-14)22-11-15(16(23)12-22)21-8-6-20(3)7-9-21/h10,15-16,23H,4-9,11-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: HNTHQWKTCWFVAQ-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.939007
• LogD (pH = 7.4): 0.9877816
• Log P: 1.7375984
• 摩尔折射率: 93.6411 cm^3
• 极化性: 35.673847 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 0.54
• LOG S: -0.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4