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

• ChemBase编号: 593396
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2Cc3c(cc(cc3)OC)CC2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H24N4O/c1-13-21-18-6-9-20-8-5-17(18)19(22-13)23-10-7-14-11-16(24-2)4-3-15(14)12-23/h3-4,11,20H,5-10,12H2,1-2H3
• InChIKey: ABJJHLHSXMHIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-methoxy-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-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: 1
• LogD (pH = 5.5): -0.5039615
• LogD (pH = 7.4): 0.72647595
• Log P: 2.8509493
• 摩尔折射率: 97.209 cm^3
• 极化性: 36.271072 Å^3
• 极化表面积: 50.28 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: 1.77
• LOG S: -2.07
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2