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

• ChemBase编号: 829145
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c2c(nc(n1)C)CCN(c1c(F)cncc1)CC2)NC1CCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CCOCC1)c1ccncc1F
• InChI: InChI=1S/C19H24FN5O/c1-13-22-17-4-9-25(18-2-7-21-12-16(18)20)8-3-15(17)19(23-13)24-14-5-10-26-11-6-14/h2,7,12,14H,3-6,8-11H2,1H3,(H,22,23,24)
• InChIKey: NIMOFHPUKDOMPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.89381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24211101
• LogD (pH = 7.4): 1.7988156
• Log P: 1.8751673
• 摩尔折射率: 100.917 cm^3
• 极化性: 36.619003 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.66
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3