4-[7-(pyridine-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 638574
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H19N5O2/c23-17(13-1-4-18-5-2-13)22-6-3-14-15(11-22)19-12-20-16(14)21-7-9-24-10-8-21/h1-2,4-5,12H,3,6-11H2
• InChIKey: BLRSNWFCAGWUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(pyridine-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(pyridine-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-isonicotinoyl-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44028017
• LogD (pH = 7.4): 0.45963868
• Log P: 0.45988992
• 摩尔折射率: 90.6538 cm^3
• 极化性: 33.356117 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.54
• LOG S: -1.57
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2