1-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 588287
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CN1CCNCC1)CC2)NCC(=C)C
• Canonical SMILES: CC(=C)CNc1nc(N)nc2c1CCN(CC2)C(=O)CN1CCNCC1
• InChI: InChI=1S/C18H29N7O/c1-13(2)11-21-17-14-3-7-25(8-4-15(14)22-18(19)23-17)16(26)12-24-9-5-20-6-10-24/h20H,1,3-12H2,2H3,(H3,19,21,22,23)
• InChIKey: LYRAQWDDVCZHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-amino-4-[(2-methylprop-2-en-1-yl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(piperazin-1-yl)ethanone
• 别名: N~4~-(2-methylprop-2-en-1-yl)-7-(piperazin-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.716156
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.323747
• LogD (pH = 7.4): -1.772016
• Log P: -0.17632335
• 摩尔折射率: 105.8058 cm^3
• 极化性: 39.159966 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5