2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-3-ol

• ChemBase编号: 662228
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)c1ncccc1O
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H19N5O3/c23-14-2-1-4-18-15(14)17(24)22-5-3-12-13(10-22)19-11-20-16(12)21-6-8-25-9-7-21/h1-2,4,11,23H,3,5-10H2
• InChIKey: PJAOVVMPWUVXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.517956
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1710105
• LogD (pH = 7.4): 0.9528922
• Log P: 1.1921749
• 摩尔折射率: 92.2627 cm^3
• 极化性: 34.006126 Å^3
• 极化表面积: 91.68 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.56
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 2