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

• ChemBase编号: 839090
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)11-24-8-9-25(12-17(24)6-10-26)20-18-5-7-23(16(4)27)13-19(18)21-15(3)22-20/h14,17,26H,5-13H2,1-4H3
• InChIKey: QQSCTLULPGFOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 2-[4-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1-isobutylpiperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4855931
• LogD (pH = 7.4): 0.3813353
• Log P: 1.312614
• 摩尔折射率: 108.3123 cm^3
• 极化性: 40.961708 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5