1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 765585
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N1CC=CCC1
• Canonical SMILES: C1=CCN(CC1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H20N4O/c1-2-10-21(11-3-1)17-13-6-8-18-9-7-14(13)19-16(20-17)15-5-4-12-22-15/h1-2,4-5,12,18H,3,6-11H2
• InChIKey: UZJYZFLECABQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44589052
• LogD (pH = 7.4): 0.75547874
• Log P: 2.8310547
• 摩尔折射率: 99.1058 cm^3
• 极化性: 33.072453 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.32
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2