2-(4-methyl-1H-pyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 532004
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1ncc(c1)C)CC2)N1CCOCC1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCc2c(CC1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-14-10-21-24(11-14)12-17(25)22-4-2-15-16(3-5-22)19-13-20-18(15)23-6-8-26-9-7-23/h10-11,13H,2-9,12H2,1H3
• InChIKey: JDSXEYZHPHCRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(4-methylpyrazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63490283
• LogD (pH = 7.4): 0.67571056
• Log P: 0.6762569
• 摩尔折射率: 110.2831 cm^3
• 极化性: 36.735638 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3