7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 708972
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCC=C)oc(cc1)CSC
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C18H22N4O2S/c1-3-8-19-17-14-6-9-22(10-7-15(14)20-12-21-17)18(23)16-5-4-13(24-16)11-25-2/h3-5,12H,1,6-11H2,2H3,(H,19,20,21)
• InChIKey: BZOVQQRPYSNUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-{5-[(methylthio)methyl]-2-furoyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.74941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8705829
• LogD (pH = 7.4): 1.9237065
• Log P: 1.9244287
• 摩尔折射率: 103.2814 cm^3
• 极化性: 37.64726 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6