3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-methyl-4-(propylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase编号: 762102
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(nc(nc1CCN(C(=O)CCc1nc([nH]n1)C)CC2)C)NCCC
• Canonical SMILES: CCCNc1nc(C)nc2c1CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H27N7O/c1-4-9-19-18-14-7-10-25(11-8-15(14)20-12(2)22-18)17(26)6-5-16-21-13(3)23-24-16/h4-11H2,1-3H3,(H,19,20,22)(H,21,23,24)
• InChIKey: WCNDISIWMQODQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-methyl-4-(propylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-methyl-4-(propylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 2-methyl-7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-N-propyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 9.131421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.135052
• LogD (pH = 7.4): 1.5355974
• Log P: 1.5521392
• 摩尔折射率: 103.6615 cm^3
• 极化性: 37.638515 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6