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

• ChemBase编号: 476795
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1cnc(nc1)CC)CC2)N1CCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C19H24N6O/c1-3-17-20-10-14(11-21-17)19(26)25-9-6-15-16(12-25)22-13(2)23-18(15)24-7-4-5-8-24/h10-11H,3-9,12H2,1-2H3
• InChIKey: STOUJCZSAJXXKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9844034
• LogD (pH = 7.4): 2.1569834
• Log P: 2.1597002
• 摩尔折射率: 101.8172 cm^3
• 极化性: 37.13268 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3