1-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 750574
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCCc1c(onc1C)C
• Canonical SMILES: Cc1nc(NCCCc2c(C)noc2C)c2c(n1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H27N5O2/c1-12-16(13(2)26-23-12)6-5-9-20-19-17-7-10-24(15(4)25)11-8-18(17)21-14(3)22-19/h5-11H2,1-4H3,(H,20,21,22)
• InChIKey: MTZHWXPKQKFWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1874025
• LogD (pH = 7.4): 1.5965971
• Log P: 1.6053861
• 摩尔折射率: 103.3065 cm^3
• 极化性: 37.541138 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5