2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 684511
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(N2Cc3c(CC2)cccc3)c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4/c1-2-4-14-11-21(10-7-13(14)3-1)17-15-5-8-18-9-6-16(15)19-12-20-17/h1-4,12,18H,5-11H2
• InChIKey: VZECUDCAGOJOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-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): -0.74708223
• LogD (pH = 7.4): 0.3561713
• Log P: 2.4333205
• 摩尔折射率: 86.1214 cm^3
• 极化性: 31.996286 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.58
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1