N,N-dimethyl-7-(morpholine-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 582811
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1OCCNC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C1CNCCO1
• InChI: InChI=1S/C19H24N6O2/c1-24(2)18-14-5-9-25(19(26)16-11-21-8-10-27-16)12-15(14)22-17(23-18)13-3-6-20-7-4-13/h3-4,6-7,16,21H,5,8-12H2,1-2H3
• InChIKey: URVGVUGXFLQWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(morpholine-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(morpholine-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(2-morpholinylcarbonyl)-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.935686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4373327
• LogD (pH = 7.4): 0.2962283
• Log P: 0.793658
• 摩尔折射率: 113.274 cm^3
• 极化性: 39.439888 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.79
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3