2-[2-methyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridine

• ChemBase编号: 591696
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1ncccc1)CC2)N1CC=CCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCC=CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-15-22-17-9-14-25(20(26)18-7-3-4-10-21-18)13-8-16(17)19(23-15)24-11-5-2-6-12-24/h2-5,7,10H,6,8-9,11-14H2,1H3
• InChIKey: IISXOACGXRUUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridine
• IUPAC传统名: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]pyridine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-2-methyl-7-(pyridin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2052548
• LogD (pH = 7.4): 2.5298996
• Log P: 2.5361273
• 摩尔折射率: 103.6357 cm^3
• 极化性: 37.84552 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2