7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 716960
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H24ClN5O/c1-3-4-5-15-21-14(16(18)22-15)10-23-8-6-12-13(7-9-23)19-11(2)20-17(12)24/h3-10H2,1-2H3,(H,21,22)(H,19,20,24)
• InChIKey: UIGPQPZWGIHESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.965726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3858121
• LogD (pH = 7.4): 0.9173475
• Log P: 1.0560709
• 摩尔折射率: 96.0509 cm^3
• 极化性: 36.52909 Å^3
• 极化表面积: 73.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 77.67 Å^2