N4-ethyl-N2-methyl-N2-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 770675
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(N(Cc2c(cncc2)C)C)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C14H19N5/c1-4-16-13-6-8-17-14(18-13)19(3)10-12-5-7-15-9-11(12)2/h5-9H,4,10H2,1-3H3,(H,16,17,18)
• InChIKey: RLNDKUVAIMRQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7923736
• LogD (pH = 7.4): 2.127002
• Log P: 2.280831
• 摩尔折射率: 79.8497 cm^3
• 极化性: 28.634607 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.65
• LOG S: -2.04
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5