(3S,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 654797
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(c2nc(ncc2CC)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]([C@H](C1)N1CCN(CC1)C)O)C
• InChI: InChI=1S/C16H27N5O/c1-4-13-9-17-12(2)18-16(13)21-10-14(15(22)11-21)20-7-5-19(3)6-8-20/h9,14-15,22H,4-8,10-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: VVISKFUWBGZDRE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5846385
• LogD (pH = 7.4): 0.73006684
• Log P: 1.3877076
• 摩尔折射率: 89.4639 cm^3
• 极化性: 33.834717 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.43
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3