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

• ChemBase编号: 865922
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C20H25N5O2/c1-11-17(18-14(21-11)6-5-7-16(18)26)20(27)25-9-8-13-15(10-25)22-12(2)23-19(13)24(3)4/h21H,5-10H2,1-4H3
• InChIKey: ARBJJNSKDCWYCY-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]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.891465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4155979
• LogD (pH = 7.4): 1.6059749
• Log P: 1.6090556
• 摩尔折射率: 106.5693 cm^3
• 极化性: 38.53196 Å^3
• 极化表面积: 82.19 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: -0.2
• LOG S: -3.02
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2