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

• ChemBase编号: 331112
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(nc1CCN(c1nc(C#N)ccc1)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)c1cccc(n1)C#N
• InChI: InChI=1S/C18H22N6O/c1-13-21-16-7-10-24(17-5-3-4-14(12-19)23-17)9-6-15(16)18(22-13)20-8-11-25-2/h3-5H,6-11H2,1-2H3,(H,20,21,22)
• InChIKey: BNIZKLFCKZPCAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.38865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6109401
• LogD (pH = 7.4): 2.5196865
• Log P: 2.5620022
• 摩尔折射率: 98.9317 cm^3
• 极化性: 35.8217 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.09
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5