3,3-diethyl-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine

• ChemBase编号: 314599
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(N2CC(CC2)(CC)CC)c2c(nc(n1)C)CNCC2
• Canonical SMILES: CCC1(CC)CCN(C1)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C16H26N4/c1-4-16(5-2)7-9-20(11-16)15-13-6-8-17-10-14(13)18-12(3)19-15/h17H,4-11H2,1-3H3
• InChIKey: OYHFDIGARWJERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine
• IUPAC传统名: 3,3-diethyl-1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidine
• 别名: 4-(3,3-diethylpyrrolidin-1-yl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 2.23
• LOG S: -2.1
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 83.7369 cm^3
• 极化性: 31.686037 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7941338
• LogD (pH = 7.4): 2.530416
• Log P: 3.1291306