1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 469811
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCc1nc(N2CCN(CC2)C(=O)c2ccc[nH]2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c1-2-17-22-15-6-9-20-8-5-14(15)18(23-17)24-10-12-25(13-11-24)19(26)16-4-3-7-21-16/h3-4,7,20-21H,2,5-6,8-13H2,1H3
• InChIKey: YWKUNCCHGSIAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 2-ethyl-4-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 13.757132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6269248
• LogD (pH = 7.4): -0.4142623
• Log P: 1.7078522
• 摩尔折射率: 103.0786 cm^3
• 极化性: 38.07255 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.77
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3