N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 463105
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(noc1c1ccccc1)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-24(17-14-7-9-19-10-8-15(14)20-12-21-17)11-16-22-18(25-23-16)13-5-3-2-4-6-13/h2-6,12,19H,7-11H2,1H3
• InChIKey: HAIJPKMFLFKWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5242236
• LogD (pH = 7.4): 0.6771905
• Log P: 2.762058
• 摩尔折射率: 108.0402 cm^3
• 极化性: 36.345264 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.02
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4