4-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 413437
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cn(nc1)CC=C)CC2)N1CC=CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCc2c(CC1)nc(nc2N1CC=CC1)C
• InChI: InChI=1S/C20H26N6/c1-3-8-26-15-17(13-21-26)14-24-11-6-18-19(7-12-24)22-16(2)23-20(18)25-9-4-5-10-25/h3-5,13,15H,1,6-12,14H2,2H3
• InChIKey: XZMZLCGSBOFLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1-(prop-2-en-1-yl)pyrazole
• 别名: 7-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1289703
• LogD (pH = 7.4): 2.0585742
• Log P: 2.8651907
• 摩尔折射率: 119.1466 cm^3
• 极化性: 39.36583 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5