4-[7-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 696878
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C1Oc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H24N4O3/c26-21(19-6-5-15-3-1-2-4-18(15)28-19)25-8-7-16-17(13-25)22-14-23-20(16)24-9-11-27-12-10-24/h1-4,14,19H,5-13H2
• InChIKey: SFIWEKFHFVTQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.559519
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0198739
• LogD (pH = 7.4): 2.0364888
• Log P: 2.036705
• 摩尔折射率: 105.7582 cm^3
• 极化性: 39.927967 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2