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

• ChemBase编号: 837402
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)C)CN1CCc2c(ncnc2CC1)NCC1COCCC1
• Canonical SMILES: Cn1ccnc1CN1CCc2c(CC1)c(ncn2)NCC1CCCOC1
• InChI: InChI=1S/C19H28N6O/c1-24-9-6-20-18(24)12-25-7-4-16-17(5-8-25)22-14-23-19(16)21-11-15-3-2-10-26-13-15/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,21,22,23)
• InChIKey: DSVRWLNUVZEJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(oxan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(1-methylimidazol-2-yl)methyl]-N-(oxan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(tetrahydro-2H-pyran-3-ylmethyl)-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): -1.3094755
• LogD (pH = 7.4): 0.3976204
• Log P: 0.7829302
• 摩尔折射率: 104.2449 cm^3
• 极化性: 38.709152 Å^3
• 极化表面积: 68.1 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: 1.17
• LOG S: -1.79
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5