2,3-dimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 324474
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H20N6O2/c1-11-14(10-19-16-4-7-20-24(11)16)18(26)23-8-5-13-15(6-9-23)21-12(2)22(3)17(13)25/h4,7,10H,5-6,8-9H2,1-3H3
• InChIKey: SKAHPBWAOUERJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47920614
• LogD (pH = 7.4): -0.4791649
• Log P: -0.47916436
• 摩尔折射率: 108.6339 cm^3
• 极化性: 35.689274 Å^3
• 极化表面积: 83.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.79
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 1