N-methyl-2-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 550024
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C20H22N6/c1-26(13-9-15-6-2-4-10-22-15)20-16-8-12-21-14-18(16)24-19(25-20)17-7-3-5-11-23-17/h2-7,10-11,21H,8-9,12-14H2,1H3
• InChIKey: PPPHNQLLSHDCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-(pyridin-2-yl)-N-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16125855
• LogD (pH = 7.4): 2.1597466
• Log P: 2.9371753
• 摩尔折射率: 113.0149 cm^3
• 极化性: 39.457863 Å^3
• 极化表面积: 66.83 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: 1.13
• LOG S: -0.38
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5