4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]azepane

• ChemBase编号: 842850
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C1CCNCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)C1CCNCCC1
• InChI: InChI=1S/C18H27N5O2/c24-18(14-2-1-5-19-6-3-14)23-7-4-15-16(12-23)20-13-21-17(15)22-8-10-25-11-9-22/h13-14,19H,1-12H2
• InChIKey: IXKONELXCLRLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]azepane
• IUPAC传统名: 4-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]azepane
• 别名: 7-(azepan-4-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8792734
• LogD (pH = 7.4): -2.4755175
• Log P: 0.37153444
• 摩尔折射率: 97.1728 cm^3
• 极化性: 36.710247 Å^3
• 极化表面积: 70.59 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: -0.35
• LOG S: -2.73
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2