[1-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)cyclopropyl]methanol

• ChemBase编号: 860733
• 分子式: C11H18N4O
• 平均质量: 222.28682
• 单一同位素质量: 222.14806122
• SMILES: C1(CC1)(CN(Cc1cnc(nc1)N)C)CO
• Canonical SMILES: OCC1(CC1)CN(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C11H18N4O/c1-15(7-11(8-16)2-3-11)6-9-4-13-10(12)14-5-9/h4-5,16H,2-3,6-8H2,1H3,(H2,12,13,14)
• InChIKey: JWLLAXVPCMTSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)cyclopropyl]methanol
• IUPAC传统名: [1-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)cyclopropyl]methanol
• 别名: (1-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.058039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7331011
• LogD (pH = 7.4): -0.9707467
• Log P: -0.28120074
• 摩尔折射率: 64.0262 cm^3
• 极化性: 23.988096 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: 0.41
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5