1-[2-methyl-7-(3-methylfuran-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine

• ChemBase编号: 394128
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1c(cco1)C)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1occc1C
• InChI: InChI=1S/C18H22N4O2/c1-12-6-10-24-16(12)18(23)22-9-5-14-15(11-22)19-13(2)20-17(14)21-7-3-4-8-21/h6,10H,3-5,7-9,11H2,1-2H3
• InChIKey: TYGCGQFEBIQBDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3041623
• LogD (pH = 7.4): 2.4769444
• Log P: 2.4796636
• 摩尔折射率: 93.3337 cm^3
• 极化性: 33.9555 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.85
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2