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

• ChemBase编号: 770521
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-4-14-11-17(23(2)22-14)19(26)25-6-5-15-16(12-25)20-13-21-18(15)24-7-9-27-10-8-24/h11,13H,3-10,12H2,1-2H3
• InChIKey: RYYPZABAVYOQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2-methyl-5-propylpyrazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(1-methyl-3-propyl-1H-pyrazol-5-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): 1.2849898
• LogD (pH = 7.4): 1.3016812
• Log P: 1.3018982
• 摩尔折射率: 115.411 cm^3
• 极化性: 38.28451 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: -1.01
• LOG S: -2.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4