2-{4-[(oxan-4-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-3-carbonitrile

• ChemBase编号: 342942
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(ncn1)CCN(c1c(C#N)cccn1)CC2)NC1CCOCC1
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(CC1)ncnc2NC1CCOCC1
• InChI: InChI=1S/C19H22N6O/c20-12-14-2-1-7-21-19(14)25-8-3-16-17(4-9-25)22-13-23-18(16)24-15-5-10-26-11-6-15/h1-2,7,13,15H,3-6,8-11H2,(H,22,23,24)
• InChIKey: FUWABRWBWOFBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(oxan-4-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(oxan-4-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(tetrahydro-2H-pyran-4-ylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.574806
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2406431
• LogD (pH = 7.4): 1.497408
• Log P: 1.5019286
• 摩尔折射率: 102.1113 cm^3
• 极化性: 37.00822 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.37
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3