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

• ChemBase编号: 350535
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(noc1C)c1ccc(CNc2nc(nc3c2CCNCC3)C)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)c2noc(n2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-12-22-17-8-10-20-9-7-16(17)19(23-12)21-11-14-3-5-15(6-4-14)18-24-13(2)26-25-18/h3-6,20H,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: MMKRLCCIEHGWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.67302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6168313
• LogD (pH = 7.4): 0.6277599
• Log P: 2.7580807
• 摩尔折射率: 113.6693 cm^3
• 极化性: 38.025917 Å^3
• 极化表面积: 88.76 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: 2
• Log P: 2.03
• LOG S: -2.48
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4