2-amino-7-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 754634
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(N(C3CCCCC3)C)nccc1)CC2
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C20H26N6O2/c1-25(13-6-3-2-4-7-13)17-15(8-5-10-22-17)19(28)26-11-9-14-16(12-26)23-20(21)24-18(14)27/h5,8,10,13H,2-4,6-7,9,11-12H2,1H3,(H3,21,23,24,27)
• InChIKey: SSTGVDVLRWIEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2117652
• LogD (pH = 7.4): 1.3553902
• Log P: 1.3656323
• 摩尔折射率: 108.4047 cm^3
• 极化性: 39.86103 Å^3
• 极化表面积: 103.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.33
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3