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

• ChemBase编号: 548469
• 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)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c1-12-10-15(21-20-12)17(24)23-4-2-13-14(3-5-23)18-11-19-16(13)22-6-8-25-9-7-22/h10-11H,2-9H2,1H3,(H,20,21)
• InChIKey: VLMKVNVNUFPVHM-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 9.847137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8058914
• LogD (pH = 7.4): 0.84769773
• Log P: 0.84978956
• 摩尔折射率: 101.9521 cm^3
• 极化性: 37.042614 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: -0.77
• LOG S: -2.47
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2