N-ethyl-5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrimidin-2-amine

• ChemBase编号: 610299
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H23N7O2/c1-2-19-18-20-9-13(10-21-18)17(26)25-4-3-14-15(11-25)22-12-23-16(14)24-5-7-27-8-6-24/h9-10,12H,2-8,11H2,1H3,(H,19,20,21)
• InChIKey: JKCOOYLUAFCCEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3166895
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.24551663
• LogD (pH = 7.4): 0.26220703
• Log P: 0.26242408
• 摩尔折射率: 104.3634 cm^3
• 极化性: 37.32179 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.71
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 4