4-methyl-6-{spiro[azepane-4,2'-chromene]-1-yl}pyrimidin-2-amine

• ChemBase编号: 633537
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(N2CCC3(Oc4c(C=C3)cccc4)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C19H22N4O/c1-14-13-17(22-18(20)21-14)23-11-4-8-19(10-12-23)9-7-15-5-2-3-6-16(15)24-19/h2-3,5-7,9,13H,4,8,10-12H2,1H3,(H2,20,21,22)
• InChIKey: PWNFDEAVYUCHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{spiro[azepane-4,2'-chromene]-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{spiro[azepane-4,2'-chromene]-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-(1H-spiro[azepane-4,2'-chromen]-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3454355
• LogD (pH = 7.4): 2.4803562
• Log P: 3.1879528
• 摩尔折射率: 98.0939 cm^3
• 极化性: 35.954712 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.8
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 1