1-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-propyl-1H-pyrazole

• ChemBase编号: 844514
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)C
• InChI: InChI=1S/C20H28N6O/c1-4-7-15-12-18(24(3)23-15)20(27)26-11-8-16-17(13-26)21-14(2)22-19(16)25-9-5-6-10-25/h12H,4-11,13H2,1-3H3
• InChIKey: GUAMXCKYEKUEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-propyl-1H-pyrazole
• IUPAC传统名: 1-methyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-propylpyrazole
• 别名: 2-methyl-7-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): 2.2372124
• LogD (pH = 7.4): 2.4098349
• Log P: 2.4125519
• 摩尔折射率: 118.5019 cm^3
• 极化性: 39.329205 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4