7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 597351
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1cc(Cn3nccc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H19N5O2/c25-18-16-5-9-23(10-6-17(16)20-13-21-18)19(26)15-4-1-3-14(11-15)12-24-8-2-7-22-24/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,20,21,25)
• InChIKey: APEXSAHLBOXDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(pyrazol-1-ylmethyl)benzoyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.374113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5213091
• LogD (pH = 7.4): 0.517444
• Log P: 0.5215059
• 摩尔折射率: 109.8974 cm^3
• 极化性: 36.30874 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.69
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3