N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 767642
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O2/c1-16-4-6-18(29-16)15-25-19-7-5-17(14-24-19)20(28)26-10-3-11-27(13-12-26)21-22-8-2-9-23-21/h2,4-9,14H,3,10-13,15H2,1H3,(H,24,25)
• InChIKey: VKBKWTAYTKJDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-[(5-methyl-2-furyl)methyl]-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.599487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5440013
• LogD (pH = 7.4): 1.6569028
• Log P: 1.6585578
• 摩尔折射率: 113.4577 cm^3
• 极化性: 40.913258 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.51
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5