4-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 649780
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(nc(nc(c1)OC)N)N1C(Cn2cncc2)CCC1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC1Cn1cncc1
• InChI: InChI=1S/C13H18N6O/c1-20-12-7-11(16-13(14)17-12)19-5-2-3-10(19)8-18-6-4-15-9-18/h4,6-7,9-10H,2-3,5,8H2,1H3,(H2,14,16,17)
• InChIKey: IOPILCHVKSNNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.34899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4115367
• LogD (pH = 7.4): 1.2335793
• Log P: 1.4113747
• 摩尔折射率: 78.0392 cm^3
• 极化性: 28.173779 Å^3
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.44
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 4