N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 735875
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1CNc1nc(nc2c1CCNCC2)c1ccncc1)C
• InChI: InChI=1S/C19H22N6O/c1-12-16(13(2)26-25-12)11-22-19-15-5-9-21-10-6-17(15)23-18(24-19)14-3-7-20-8-4-14/h3-4,7-8,21H,5-6,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: UYGDHCOECFQUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.077375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4975506
• LogD (pH = 7.4): -0.312343
• Log P: 1.7993871
• 摩尔折射率: 113.0144 cm^3
• 极化性: 37.999508 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: 0.33
• LOG S: -2.34
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4