4-ethyl-5-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 532919
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H26N6/c1-4-15-14(3)17(22-18(19)21-15)24-9-5-8-23(10-11-24)16-6-7-20-12-13(16)2/h6-7,12H,4-5,8-11H2,1-3H3,(H2,19,21,22)
• InChIKey: CIVCYAIZTQRLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.78149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3384331
• LogD (pH = 7.4): 1.7060809
• Log P: 3.0413728
• 摩尔折射率: 100.6687 cm^3
• 极化性: 36.256954 Å^3
• 极化表面积: 71.17 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3