1-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine

• ChemBase编号: 829796
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C20H26N6/c1-2-10-25-11-13-26(14-12-25)20-17-5-8-21-9-6-18(17)23-19(24-20)16-4-3-7-22-15-16/h2-4,7,15,21H,1,5-6,8-14H2
• InChIKey: CJNODOYGKYVWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine
• IUPAC传统名: 1-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine
• 别名: 4-(4-allylpiperazin-1-yl)-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4804826
• LogD (pH = 7.4): 0.16567087
• Log P: 2.4570673
• 摩尔折射率: 116.6662 cm^3
• 极化性: 40.525055 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 1.17
• LOG S: -1.75
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4