7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 389612
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1cnc(nc1)c1cnccc1)CC2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C18H16N6O2/c25-17-14-3-6-24(7-4-15(14)22-11-23-17)18(26)13-9-20-16(21-10-13)12-2-1-5-19-8-12/h1-2,5,8-11H,3-4,6-7H2,(H,22,23,25)
• InChIKey: UKMYLOYMJIPFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.374114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27919096
• LogD (pH = 7.4): -0.27510318
• Log P: -0.27080855
• 摩尔折射率: 106.2999 cm^3
• 极化性: 35.750187 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.22
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 2