[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 822373
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: N1(c2cc(ncn2)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)c1ncnc(c1)C
• InChI: InChI=1S/C16H29N5O/c1-13-7-16(18-12-17-13)21-9-14(15(10-21)11-22)8-20(4)6-5-19(2)3/h7,12,14-15,22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: HEBCXBBXWLRCAQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.334094
• LogD (pH = 7.4): -2.1770828
• Log P: -0.043502588
• 摩尔折射率: 91.9458 cm^3
• 极化性: 34.63761 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -0.15
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7