[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 713855
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cnc(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-4-23-5-7-24(8-6-23)12-18-13-25(14-19(18)15-26)11-17-9-21-20(16(2)3)22-10-17/h9-10,16,18-19,26H,4-8,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: PHCPTDIJYQDWCH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5967274
• LogD (pH = 7.4): -1.1289554
• Log P: 0.95662695
• 摩尔折射率: 107.7603 cm^3
• 极化性: 41.667805 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -0.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7