4-methyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 384704
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)C)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C17H26N6O2/c1-13-14(16(25)22-5-4-15(24)21(3)8-11-22)12-18-17(19-13)23-9-6-20(2)7-10-23/h12H,4-11H2,1-3H3
• InChIKey: GDTJXHUNGMUEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• 别名: 4-methyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3724918
• LogD (pH = 7.4): -0.90274686
• Log P: -0.7030719
• 摩尔折射率: 97.0409 cm^3
• 极化性: 35.85659 Å^3
• 极化表面积: 72.88 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: 0
• Log P: -0.53
• LOG S: -2.58
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2