4-(7-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine

• ChemBase编号: 656610
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C20H22N6O2/c1-14-2-3-18-23-17(12-26(18)10-14)20(27)25-5-4-15-16(11-25)21-13-22-19(15)24-6-8-28-9-7-24/h2-3,10,12-13H,4-9,11H2,1H3
• InChIKey: LNJMFLSIKBXKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(7-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• 别名: 7-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-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: 0
• LogD (pH = 5.5): 1.3374283
• LogD (pH = 7.4): 1.3628086
• Log P: 1.3631376
• 摩尔折射率: 107.3583 cm^3
• 极化性: 38.98347 Å^3
• 极化表面积: 75.86 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: 1.09
• LOG S: -2.89
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2