5-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 397151
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCN(CC1)c1cn[nH]c(=O)c1)C
• InChI: InChI=1S/C18H25N7O/c1-13-20-16-4-6-23(2)5-3-15(16)18(21-13)25-9-7-24(8-10-25)14-11-17(26)22-19-12-14/h11-12H,3-10H2,1-2H3,(H,22,26)
• InChIKey: UZLGFBHQSKDRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-[4-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.381753
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7301698
• LogD (pH = 7.4): 0.10066576
• Log P: 0.89451826
• 摩尔折射率: 103.8354 cm^3
• 极化性: 37.41482 Å^3
• 极化表面积: 76.96 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2