4-[7-(1-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase编号: 786914
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N2CCc3c(N4CCSCC4)ncnc3CC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c1-21-15(2-5-20-21)17(24)23-6-3-13-14(4-7-23)18-12-19-16(13)22-8-10-25-11-9-22/h2,5,12H,3-4,6-11H2,1H3
• InChIKey: XJWIQYAEJLIHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[7-(2-methylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 7-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79836595
• LogD (pH = 7.4): 0.84151596
• Log P: 0.8420955
• 摩尔折射率: 112.5766 cm^3
• 极化性: 37.0421 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.38
• LOG S: -1.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2