2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 774269
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(CC(=O)N2CCc3c(N4CCCC4)ncnc3CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(ncn2)N1CCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-16(14(2)26-22-13)11-18(25)23-9-5-15-17(6-10-23)20-12-21-19(15)24-7-3-4-8-24/h12H,3-11H2,1-2H3
• InChIKey: JJOHMGMPYJPBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-pyrrolidin-1-yl-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): 1.169323
• LogD (pH = 7.4): 1.2139153
• Log P: 1.2145152
• 摩尔折射率: 101.2112 cm^3
• 极化性: 36.969196 Å^3
• 极化表面积: 75.36 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: 1.06
• LOG S: -2.7
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3