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

• ChemBase编号: 854814
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2Cc3c(cc(c(c3)OC)OC)CC2)c2c(ncn1)CCNCC2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-24-17-9-13-5-8-23(11-14(13)10-18(17)25-2)19-15-3-6-20-7-4-16(15)21-12-22-19/h9-10,12,20H,3-8,11H2,1-2H3
• InChIKey: RXMILZDVKRQYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Log P: 2.1179779
• 摩尔折射率: 99.0478 cm^3
• 极化性: 37.026676 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0624244
• LogD (pH = 7.4): 0.040829115

Provided by Chembridge

• Log P: 1.31
• LOG S: -1.79
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1