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

• ChemBase编号: 463774
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C21H24N6/c1-3-15-7-8-16(24-12-15)14-27(2)21-17-9-11-22-13-19(17)25-20(26-21)18-6-4-5-10-23-18/h4-8,10,12,22H,3,9,11,13-14H2,1-2H3
• InChIKey: NBYSPRPXASTMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-pyridin-2-yl-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): 1.0908643
• LogD (pH = 7.4): 2.8940244
• Log P: 3.666441
• 摩尔折射率: 117.9577 cm^3
• 极化性: 41.29901 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: 1.92
• LOG S: -1.16
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5