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

• ChemBase编号: 650741
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc2CNCCc2c(n1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-6-19-16(4-1)14-26(10-11-27-19)21-17-7-9-23-13-18(17)24-20(25-21)15-5-3-8-22-12-15/h1-6,8,12,23H,7,9-11,13-14H2
• InChIKey: TYOHHGUJOSLJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-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-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-pyridin-3-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): 0.51406664
• LogD (pH = 7.4): 2.2774048
• Log P: 3.0643284
• 摩尔折射率: 115.8608 cm^3
• 极化性: 40.365036 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