4-[7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase编号: 703416
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1n[nH]cc1)CC2)N1CCSCC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C16H20N6OS/c23-16(14-1-4-19-20-14)22-5-2-12-13(3-6-22)17-11-18-15(12)21-7-9-24-10-8-21/h1,4,11H,2-3,5-10H2,(H,19,20)
• InChIKey: VNOJTVIKQQJLOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1405456
• LogD (pH = 7.4): 1.1831707
• Log P: 1.1842686
• 摩尔折射率: 97.1111 cm^3
• 极化性: 35.28844 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -1.23
• LOG S: -1.97
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2