1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 765835
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCC(=CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN4/c1-15-23-20-10-12-25(2)11-9-19(20)21(24-15)26-13-7-17(8-14-26)16-3-5-18(22)6-4-16/h3-7H,8-14H2,1-2H3
• InChIKey: CQPUWCGZISJADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• 别名: 4-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5328982
• LogD (pH = 7.4): 3.3634677
• Log P: 4.1563473
• 摩尔折射率: 105.8163 cm^3
• 极化性: 38.839542 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2