[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 527969
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(c2cc(ncn2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc(c1)C
• InChI: InChI=1S/C17H29N5O/c1-3-20-4-6-21(7-5-20)9-15-10-22(11-16(15)12-23)17-8-14(2)18-13-19-17/h8,13,15-16,23H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: WENKLNSESZMSGL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4052415
• LogD (pH = 7.4): -1.1537416
• Log P: 0.14178042
• 摩尔折射率: 94.7254 cm^3
• 极化性: 35.750908 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: 0.09
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5