N-ethyl-5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 659946
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: O1C2(C=Cc3c1cccc3)CCN(Cc1cnc(nc1)NCC)CCC2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H26N4O/c1-2-22-20-23-14-17(15-24-20)16-25-12-5-9-21(11-13-25)10-8-18-6-3-4-7-19(18)26-21/h3-4,6-8,10,14-15H,2,5,9,11-13,16H2,1H3,(H,22,23,24)
• InChIKey: VRGRNCQQSHIVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyrimidin-2-amine
• 别名: N-ethyl-5-(1H-spiro[azepane-4,2'-chromen]-1-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23785414
• LogD (pH = 7.4): 2.0097296
• Log P: 2.95399
• 摩尔折射率: 107.545 cm^3
• 极化性: 40.112877 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.95
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4