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

• ChemBase编号: 548590
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(nc(n1)C)CCN(c1c(C#N)cccn1)CC2)N(CCOC)C
• Canonical SMILES: COCCN(c1nc(C)nc2c1CCN(CC2)c1ncccc1C#N)C
• InChI: InChI=1S/C19H24N6O/c1-14-22-17-7-10-25(18-15(13-20)5-4-8-21-18)9-6-16(17)19(23-14)24(2)11-12-26-3/h4-5,8H,6-7,9-12H2,1-3H3
• InChIKey: VVTQIQBCAVQZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9430373
• LogD (pH = 7.4): 2.7856965
• Log P: 2.8206806
• 摩尔折射率: 103.5385 cm^3
• 极化性: 37.65526 Å^3
• 极化表面积: 78.17 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: 0
• Log P: 1.87
• LOG S: -3.63
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 5