5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 761366
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(nn(c1CCC(C2)N1CCc2c(=O)[nH]c(nc2CC1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCc2c(CC1)nc([nH]c2=O)C)C(=O)O
• InChI: InChI=1S/C20H27N5O3/c1-3-8-25-17-5-4-13(11-15(17)18(23-25)20(27)28)24-9-6-14-16(7-10-24)21-12(2)22-19(14)26/h13H,3-11H2,1-2H3,(H,27,28)(H,21,22,26)
• InChIKey: MMXBJWJZDRYZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9265108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7228664
• LogD (pH = 7.4): -1.7337848
• Log P: -1.7225384
• 摩尔折射率: 117.9703 cm^3
• 极化性: 39.78307 Å^3
• 极化表面积: 99.82 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: 2
• Log P: 1.56
• LOG S: -3.34
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4