6-(methoxymethyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine

• ChemBase编号: 699241
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(cc(nc1)COC)NCC1(COC)CCCC1
• Canonical SMILES: COCc1ncnc(c1)NCC1(COC)CCCC1
• InChI: InChI=1S/C14H23N3O2/c1-18-8-12-7-13(17-11-16-12)15-9-14(10-19-2)5-3-4-6-14/h7,11H,3-6,8-10H2,1-2H3,(H,15,16,17)
• InChIKey: HNIRTRHNFWEXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.896381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4679646
• LogD (pH = 7.4): 1.484081
• Log P: 1.4842906
• 摩尔折射率: 76.3425 cm^3
• 极化性: 28.747631 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.25
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7