N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 676201
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(Cc1nonc1C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C17H19N7O/c1-11-15(23-25-22-11)10-24(2)17-13-5-7-19-9-14(13)20-16(21-17)12-4-3-6-18-8-12/h3-4,6,8,19H,5,7,9-10H2,1-2H3
• InChIKey: MSNBLCMYNQYEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0110661
• LogD (pH = 7.4): 0.75231546
• Log P: 1.5402224
• 摩尔折射率: 105.8065 cm^3
• 极化性: 35.456776 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.01
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4