N4-{[1-(methoxymethyl)cyclopropyl]methyl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 676149
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(nc(cc1NCC1(CC1)COC)C(C)C)N
• Canonical SMILES: COCC1(CC1)CNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C13H22N4O/c1-9(2)10-6-11(17-12(14)16-10)15-7-13(4-5-13)8-18-3/h6,9H,4-5,7-8H2,1-3H3,(H3,14,15,16,17)
• InChIKey: ZEJQMNSJRAHVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(methoxymethyl)cyclopropyl]methyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.9979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.075364515
• LogD (pH = 7.4): 1.3215731
• Log P: 1.862657
• 摩尔折射率: 74.5349 cm^3
• 极化性: 27.276781 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.69
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6