2-amino-N-ethyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 364908
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(c2c(nc1N)CCN(C(=O)NCC)CC2)NCC=C
• Canonical SMILES: C=CCNc1nc(N)nc2c1CCN(CC2)C(=O)NCC
• InChI: InChI=1S/C14H22N6O/c1-3-7-17-12-10-5-8-20(14(21)16-4-2)9-6-11(10)18-13(15)19-12/h3H,1,4-9H2,2H3,(H,16,21)(H3,15,17,18,19)
• InChIKey: DGSLRDZUTFJBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-ethyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-amino-N-ethyl-4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 4-(allylamino)-2-amino-N-ethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.923754
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.65164167
• LogD (pH = 7.4): 0.39976335
• Log P: 0.47168374
• 摩尔折射率: 85.6614 cm^3
• 极化性: 30.619246 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 1.88
• LOG S: -2.92
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4