3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 723916
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCc3c(C1)nc(nc3N(C)C)C)c(n2C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-19(16-10-14(27)6-7-18(16)25(12)5)21(28)26-9-8-15-17(11-26)22-13(2)23-20(15)24(3)4/h6-7,10,27H,8-9,11H2,1-5H3
• InChIKey: DNSZECVUFGEJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.586733
• LogD (pH = 7.4): 2.7745433
• Log P: 2.781047
• 摩尔折射率: 111.4744 cm^3
• 极化性: 41.673073 Å^3
• 极化表面积: 74.49 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: 1.01
• LOG S: -2.25
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2