4-[7-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 630306
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCc2c(N3CCOCC3)ncnc2CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(CC1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C18H24N6O2/c1-13-11-16(22(2)21-13)18(25)24-5-3-14-15(4-6-24)19-12-20-17(14)23-7-9-26-10-8-23/h11-12H,3-10H2,1-2H3
• InChIKey: LWVIOZDWFAIQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,5-dimethylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 7-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 0.35243532
• LogD (pH = 7.4): 0.39325985
• Log P: 0.39380643
• 摩尔折射率: 110.8825 cm^3
• 极化性: 36.4532 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: -1.57
• LOG S: -1.77
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2