6-{2-amino-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 586363
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(c2c(nc1N)CCN(C(=O)C1=NNC(=O)CC1)CC2)NCC=C
• Canonical SMILES: C=CCNc1nc(N)nc2c1CCN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C16H21N7O2/c1-2-7-18-14-10-5-8-23(9-6-11(10)19-16(17)20-14)15(25)12-3-4-13(24)22-21-12/h2H,1,3-9H2,(H,22,24)(H3,17,18,19,20)
• InChIKey: OMYGMDIGNDFHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-amino-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-amino-4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[4-(allylamino)-2-amino-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642292
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1379563
• LogD (pH = 7.4): -0.08655999
• Log P: -0.014614484
• 摩尔折射率: 95.858 cm^3
• 极化性: 34.424133 Å^3
• 极化表面积: 125.6 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: 5
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.17
• 极化表面积: 125.6 Å^2
• 可自由旋转的化学键: 4