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

• ChemBase编号: 690517
• 分子式: C15H28N6O
• 平均质量: 308.42242
• 单一同位素质量: 308.23245955
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)nc(ccn1)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nccc(n1)N
• InChI: InChI=1S/C15H28N6O/c1-19(2)6-7-20(3)8-12-9-21(10-13(12)11-22)15-17-5-4-14(16)18-15/h4-5,12-13,22H,6-11H2,1-3H3,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: GYGCMZZCLNYFRZ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.299755
• LogD (pH = 7.4): -2.6293006
• Log P: -0.32501268
• 摩尔折射率: 92.0007 cm^3
• 极化性: 34.017673 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.35
• LOG S: -0.74
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7