7-chloro-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 315182
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c1(c2c(nc(n1)C)CNC2)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C16H17ClN4O/c1-10-19-14-8-18-7-13(14)16(20-10)21-4-5-22-15-3-2-12(17)6-11(15)9-21/h2-3,6,18H,4-5,7-9H2,1H3
• InChIKey: RYUFNQOHJSHMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84113383
• LogD (pH = 7.4): 2.4375737
• Log P: 2.7446446
• 摩尔折射率: 87.2808 cm^3
• 极化性: 32.84594 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.6
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1