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

• ChemBase编号: 394013
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)c2c(ncnc2)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H29N5O2/c1-13-16(7-18-12-19-13)17(24)22-9-14(15(10-22)11-23)8-21(4)6-5-20(2)3/h7,12,14-15,23H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: JEUQQPCXWUSQDY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}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): -5.1253753
• LogD (pH = 7.4): -3.5095434
• Log P: -1.4480115
• 摩尔折射率: 96.0755 cm^3
• 极化性: 36.350376 Å^3
• 极化表面积: 72.8 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: -1.92
• LOG S: -1.32
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7