(3S,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 624359
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cnc(nc1)CC)O
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C20H28N6O/c1-2-19-22-11-16(12-23-19)13-24-14-17(18(27)15-24)25-7-9-26(10-8-25)20-5-3-4-6-21-20/h3-6,11-12,17-18,27H,2,7-10,13-15H2,1H3/t17-,18-/m0/s1
• InChIKey: BUZZVWPKZQYRAQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-ethyl-5-pyrimidinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184793
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0077268
• LogD (pH = 7.4): 1.0498267
• Log P: 1.6087053
• 摩尔折射率: 106.9043 cm^3
• 极化性: 40.7663 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4