1-(methoxymethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 844793
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C14H22N4O2/c1-15-13-16-7-11(8-17-13)9-18(2)12(19)14(10-20-3)5-4-6-14/h7-8H,4-6,9-10H2,1-3H3,(H,15,16,17)
• InChIKey: VJGJTNNVOMJFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.555775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5106655
• LogD (pH = 7.4): 0.5123043
• Log P: 0.5123252
• 摩尔折射率: 78.7031 cm^3
• 极化性: 29.285027 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.74
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6