4-[7-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 854116
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-5-25-11-16(14(2)22-25)19(26)24-6-4-15-17(12-24)20-13-21-18(15)23-7-9-27-10-8-23/h11,13H,3-10,12H2,1-2H3
• InChIKey: YBQGUBTXRWDZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(3-methyl-1-propylpyrazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(3-methyl-1-propyl-1H-pyrazol-4-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): 1.0991687
• LogD (pH = 7.4): 1.1159053
• Log P: 1.116123
• 摩尔折射率: 115.5782 cm^3
• 极化性: 38.28329 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4