1-(4-{[3-(1H-indol-1-yl)propyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 473317
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(nc(nc1NCCCn1ccc3c1cccc3)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-15-23-19-14-26(16(2)27)13-9-18(19)21(24-15)22-10-5-11-25-12-8-17-6-3-4-7-20(17)25/h3-4,6-8,12H,5,9-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: CVBVVUSWXBAHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(1H-indol-1-yl)propyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(indol-1-yl)propyl]amino}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[3-(1H-indol-1-yl)propyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.848839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1789372
• LogD (pH = 7.4): 2.3927917
• Log P: 2.396335
• 摩尔折射率: 108.3929 cm^3
• 极化性: 41.368748 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5