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

• ChemBase编号: 606866
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(ncnc1CCN(Cc1nc(oc1)C)CC2)NCc1cnccc1
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(CC1)ncnc2NCc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-14-24-16(12-26-14)11-25-7-4-17-18(5-8-25)22-13-23-19(17)21-10-15-3-2-6-20-9-15/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3,(H,21,22,23)
• InChIKey: DEKTVIAKNZNGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.26107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91384417
• LogD (pH = 7.4): 0.6085808
• Log P: 0.79444283
• 摩尔折射率: 100.9553 cm^3
• 极化性: 37.397823 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: 0.17
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5