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

• ChemBase编号: 451265
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)ncc(c1N(C)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-13-8-18-17(19-16(13)20(2)3)22-10-14(15(11-22)12-23)9-21(4)6-7-24-5/h8,14-15,23H,6-7,9-12H2,1-5H3/t14-,15-/m1/s1
• InChIKey: PEUKBGBOBNJQMO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2326932
• LogD (pH = 7.4): -0.6687507
• Log P: 1.0597584
• 摩尔折射率: 99.7945 cm^3
• 极化性: 36.795116 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.15
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8