[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-ethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 382313
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-5-17-19-8-14(9-20-17)18(25)23-11-15(16(12-23)13-24)10-22(4)7-6-21(2)3/h8-9,15-16,24H,5-7,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: OPIQLTVESROSEN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-ethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-ethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2-ethylpyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.216734
• LogD (pH = 7.4): -2.505238
• Log P: -0.4394275
• 摩尔折射率: 100.7353 cm^3
• 极化性: 38.189182 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.72
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8