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

• ChemBase编号: 833487
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CC(=C)CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c1-15(2)13-22-17-6-5-16(14-23-17)18(26)24-9-4-10-25(12-11-24)19-20-7-3-8-21-19/h3,5-8,14H,1,4,9-13H2,2H3,(H,22,23)
• InChIKey: DQELCMHXLVGUHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.405718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5288494
• LogD (pH = 7.4): 1.6471413
• Log P: 1.6488878
• 摩尔折射率: 104.7492 cm^3
• 极化性: 37.954933 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.87
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5