5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazin-2-ol

• ChemBase编号: 674295
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1ncc(nc1)O)CC2)N1CCCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C17H20N6O2/c1-11-20-14-10-23(17(25)13-8-19-15(24)9-18-13)7-4-12(14)16(21-11)22-5-2-3-6-22/h8-9H,2-7,10H2,1H3,(H,19,24)
• InChIKey: LOHWJMUCOKWIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrazin-2-ol
• 别名: 5-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.690743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0151554
• LogD (pH = 7.4): 1.1858859
• Log P: 1.190764
• 摩尔折射率: 93.5102 cm^3
• 极化性: 34.181614 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.26
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 2