7-(2,5-difluorobenzoyl)-N4-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 720439
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1c(ccc(c1)F)F)CC2)NCC=C
• Canonical SMILES: C=CCNc1nc(N)nc2c1CCN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H19F2N5O/c1-2-7-22-16-12-5-8-25(9-6-15(12)23-18(21)24-16)17(26)13-10-11(19)3-4-14(13)20/h2-4,10H,1,5-9H2,(H3,21,22,23,24)
• InChIKey: JUCPDUPPGGTQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,5-difluorobenzoyl)-N4-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(2,5-difluorobenzoyl)-N4-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-allyl-7-(2,5-difluorobenzoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.717224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2409819
• LogD (pH = 7.4): 2.2924001
• Log P: 2.3643236
• 摩尔折射率: 98.4427 cm^3
• 极化性: 34.580433 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4