6-methyl-N4-[1-(2-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine

• ChemBase编号: 688059
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: C1(Nc2nc(nc(c2)C)N)(CC1)c1c(C)cccc1
• Canonical SMILES: Cc1cc(nc(n1)N)NC1(CC1)c1ccccc1C
• InChI: InChI=1S/C15H18N4/c1-10-5-3-4-6-12(10)15(7-8-15)19-13-9-11(2)17-14(16)18-13/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19)
• InChIKey: IYHWQZCSBIRRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[1-(2-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[1-(2-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[1-(2-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.96616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8772534
• LogD (pH = 7.4): 1.9953177
• Log P: 2.725429
• 摩尔折射率: 79.2221 cm^3
• 极化性: 28.7301 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.42
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3