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

• ChemBase编号: 864172
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C20H22N6/c1-26(13-8-16-4-2-3-9-23-16)20-17-7-12-22-14-18(17)24-19(25-20)15-5-10-21-11-6-15/h2-6,9-11,22H,7-8,12-14H2,1H3
• InChIKey: SFRRJGUDWYEYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-pyridin-4-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): -0.25046375
• LogD (pH = 7.4): 1.7513114
• Log P: 2.550062
• 摩尔折射率: 113.3869 cm^3
• 极化性: 39.44929 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: 0.95
• LOG S: -0.23
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5