7-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 403435
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C15H19N5O3S/c1-3-6-16-15-12-4-7-20(8-5-13(12)17-10-18-15)24(21,22)14-9-19-23-11(14)2/h3,9-10H,1,4-8H2,2H3,(H,16,17,18)
• InChIKey: VJSUHDXPBPIOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(5-methyl-1,2-oxazol-4-ylsulfonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-[(5-methylisoxazol-4-yl)sulfonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.74862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49483448
• LogD (pH = 7.4): 0.5478364
• Log P: 0.5485568
• 摩尔折射率: 93.0347 cm^3
• 极化性: 34.30897 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.76
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4