N4-{[1-(methoxymethyl)cyclopentyl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 595800
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(c(cnc1N)C)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNc1nc(N)ncc1C
• InChI: InChI=1S/C13H22N4O/c1-10-7-15-12(14)17-11(10)16-8-13(9-18-2)5-3-4-6-13/h7H,3-6,8-9H2,1-2H3,(H3,14,15,16,17)
• InChIKey: NGLTVEBVGOACBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(methoxymethyl)cyclopentyl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(methoxymethyl)cyclopentyl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[1-(methoxymethyl)cyclopentyl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.647514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6084532
• LogD (pH = 7.4): 1.6846304
• Log P: 1.8903234
• 摩尔折射率: 74.9852 cm^3
• 极化性: 27.278852 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.75
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5