4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 516682
• 分子式: C17H25F2N5O
• 平均质量: 353.4101064
• 单一同位素质量: 353.20271689
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N(C)C)CC2)N1CC(F)(F)CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCCC(C1)(F)F)C)N(C)C
• InChI: InChI=1S/C17H25F2N5O/c1-12-20-14-6-10-23(16(25)22(2)3)9-5-13(14)15(21-12)24-8-4-7-17(18,19)11-24/h4-11H2,1-3H3
• InChIKey: HGQQSDJVWCZKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8261415
• LogD (pH = 7.4): 2.1426294
• Log P: 2.148622
• 摩尔折射率: 93.179 cm^3
• 极化性: 33.949062 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1