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

• ChemBase编号: 717857
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H18N6O/c1-22(9-11-2-3-14-15(8-11)21-23-20-14)16-12-4-6-17-7-5-13(12)18-10-19-16/h2-3,8,10,17H,4-7,9H2,1H3
• InChIKey: WLGSYYCQWXDVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-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): -1.4376324
• LogD (pH = 7.4): -0.33464316
• Log P: 1.7434546
• 摩尔折射率: 88.8886 cm^3
• 极化性: 33.59664 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.76
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3