2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 687886
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(C(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C20H28N6O/c1-13-11-14(2)26(23-13)15(3)20(27)25-10-7-17-18(12-25)21-16(4)22-19(17)24-8-5-6-9-24/h11,15H,5-10,12H2,1-4H3
• InChIKey: FHCXGNXZLRSXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9252813
• LogD (pH = 7.4): 2.1005783
• Log P: 2.1033301
• 摩尔折射率: 117.8685 cm^3
• 极化性: 39.53651 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3