4-[7-(2,3-dichlorobenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 817231
• 分子式: C18H18Cl2N4O2
• 平均质量: 393.26712
• 单一同位素质量: 392.0806812
• SMILES: C(=O)(c1c(c(Cl)ccc1)Cl)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1cccc(c1Cl)Cl)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H18Cl2N4O2/c19-14-3-1-2-13(16(14)20)18(25)24-5-4-12-15(10-24)21-11-22-17(12)23-6-8-26-9-7-23/h1-3,11H,4-10H2
• InChIKey: XVGWBMBMMNWAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,3-dichlorobenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,3-dichlorobenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(2,3-dichlorobenzoyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.868831
• LogD (pH = 7.4): 2.8854358
• Log P: 2.8856516
• 摩尔折射率: 102.4203 cm^3
• 极化性: 38.098118 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.6
• LOG S: -4.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2