1-(4-{[2-(morpholin-4-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 819282
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCN1CCOCC1)c1ccccn1
• InChI: InChI=1S/C20H26N6O2/c1-15(27)26-8-5-16-18(14-26)23-20(17-4-2-3-6-21-17)24-19(16)22-7-9-25-10-12-28-13-11-25/h2-4,6H,5,7-14H2,1H3,(H,22,23,24)
• InChIKey: FPKZPYNRBUYLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(morpholin-4-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(morpholin-4-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-(2-morpholin-4-ylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.924433
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.059359044
• LogD (pH = 7.4): 0.8386996
• Log P: 0.8787277
• 摩尔折射率: 118.8067 cm^3
• 极化性: 41.287655 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.84
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5