N4-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 828231
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(nc(cc1NC(c1n(ccn1)C)C1CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C16H24N6/c1-5-12-10-13(20-16(18-12)21(2)3)19-14(11-6-7-11)15-17-8-9-22(15)4/h8-11,14H,5-7H2,1-4H3,(H,18,19,20)
• InChIKey: QOQJHGMGIGSYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[cyclopropyl(1-methylimidazol-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-6-ethyl-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.478928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44014412
• LogD (pH = 7.4): 2.2266803
• Log P: 2.631086
• 摩尔折射率: 90.301 cm^3
• 极化性: 32.906666 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.48
• LOG S: -3.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6