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

• ChemBase编号: 822190
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCc2c(N3CC=CC3)ncnc2CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C20H26N6/c1-3-8-26-16(2)17(13-23-26)14-24-11-6-18-19(7-12-24)21-15-22-20(18)25-9-4-5-10-25/h3-5,13,15H,1,6-12,14H2,2H3
• InChIKey: DUGKVGCGMJFDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.52
• LOG S: -2.05
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 119.6719 cm^3
• 极化性: 39.36397 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12187345
• LogD (pH = 7.4): 1.6689433
• Log P: 2.4908419