1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepan-4-amine

• ChemBase编号: 558805
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(C(=O)N2CCC(N)CCC2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C17H28N6O/c1-13-15(16(24)22-6-3-4-14(18)5-7-22)12-19-17(20-13)23-10-8-21(2)9-11-23/h12,14H,3-11,18H2,1-2H3
• InChIKey: YOPBZBAOMGALAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepan-4-amine
• IUPAC传统名: 1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepan-4-amine
• 别名: 1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.846989
• LogD (pH = 7.4): -2.8338566
• Log P: -0.15841202
• 摩尔折射率: 96.6367 cm^3
• 极化性: 36.137432 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.12
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2