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

• ChemBase编号: 742680
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C21H28N6O/c1-13-5-6-17-16(11-13)19(25-24-17)21(28)27-10-7-15-18(12-27)22-14(2)23-20(15)26-8-3-4-9-26/h13H,3-12H2,1-2H3,(H,24,25)
• InChIKey: OKIBWSLMMMPXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 2-methyl-7-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4-(1-pyrrolidinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.234868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5387192
• LogD (pH = 7.4): 2.711487
• Log P: 2.7142684
• 摩尔折射率: 111.0735 cm^3
• 极化性: 40.447193 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2