(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 618663
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: N1(Cc2cnc(nc2)COC)CC(CC1)CN
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(C1)CN
• InChI: InChI=1S/C12H20N4O/c1-17-9-12-14-5-11(6-15-12)8-16-3-2-10(4-13)7-16/h5-6,10H,2-4,7-9,13H2,1H3
• InChIKey: JGXIMOMEZWWNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4332395
• LogD (pH = 7.4): -3.3490603
• Log P: -0.4551969
• 摩尔折射率: 67.8428 cm^3
• 极化性: 26.27949 Å^3
• 极化表面积: 64.27 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: 0.63
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5