5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 644748
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCN(C3CCCC3)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-7-9-17(10-8-16)20-23-15-19(21(27)24-20)22(28)26-12-4-11-25(13-14-26)18-5-2-3-6-18/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,24,27)
• InChIKey: PKUCIWKKTROMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.789966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3660293
• LogD (pH = 7.4): 3.1383572
• Log P: 4.3202996
• 摩尔折射率: 121.6695 cm^3
• 极化性: 42.507076 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3