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

• ChemBase编号: 861902
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H19N7/c1-24(11-15-20-8-9-21-15)17-13-4-7-19-10-14(13)22-16(23-17)12-2-5-18-6-3-12/h2-3,5-6,8-9,19H,4,7,10-11H2,1H3,(H,20,21)
• InChIKey: HRQSBUYICBRMML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.765619
• LogD (pH = 7.4): 0.6264168
• Log P: 1.4443978
• 摩尔折射率: 103.6484 cm^3
• 极化性: 35.383053 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.39
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4