4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 752963
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc2CNCCc2c(n1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-7-19-15(5-1)14-26(11-12-27-19)21-16-8-10-22-13-18(16)24-20(25-21)17-6-3-4-9-23-17/h1-7,9,22H,8,10-14H2
• InChIKey: BECRKWXYCDJQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9260756
• LogD (pH = 7.4): 2.6806874
• Log P: 3.4514415
• 摩尔折射率: 115.4888 cm^3
• 极化性: 40.3717 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.08
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 2