1-methyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane

• ChemBase编号: 596237
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCN(CCC2)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N1CCCN(CC1)C
• InChI: InChI=1S/C19H33N5/c1-4-6-17-15-19(21-16(2)20-17)24-11-7-18(8-12-24)23-10-5-9-22(3)13-14-23/h15,18H,4-14H2,1-3H3
• InChIKey: MJSYDTWJZUFQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane
• 别名: 1-methyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4288216
• LogD (pH = 7.4): 0.20452242
• Log P: 2.5879993
• 摩尔折射率: 102.2748 cm^3
• 极化性: 38.745422 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.56
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4