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

• ChemBase编号: 497033
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCCN2CCOCC2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCCN1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c27-20(16-3-1-5-21-13-16)26-8-4-17-18(14-26)23-15-24-19(17)22-6-2-7-25-9-11-28-12-10-25/h1,3,5,13,15H,2,4,6-12,14H2,(H,22,23,24)
• InChIKey: ZFKMSRYPWJTUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(3-morpholin-4-ylpropyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.982452
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6104933
• LogD (pH = 7.4): -0.23689988
• Log P: -0.09677156
• 摩尔折射率: 109.3035 cm^3
• 极化性: 40.393578 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.67
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6