2-amino-7-[6-(propan-2-yl)-1H-indole-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 403775
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1[nH]c3c(c1)ccc(c3)C(C)C)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C19H21N5O2/c1-10(2)11-3-4-12-8-15(21-14(12)7-11)18(26)24-6-5-13-16(9-24)22-19(20)23-17(13)25/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H3,20,22,23,25)
• InChIKey: XYWLVJRTLOMTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[6-(propan-2-yl)-1H-indole-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(6-isopropyl-1H-indole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(6-isopropyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3292865
• LogD (pH = 7.4): 1.3371363
• Log P: 1.3453051
• 摩尔折射率: 99.9601 cm^3
• 极化性: 38.07718 Å^3
• 极化表面积: 103.58 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: 3
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.69
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 2