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

• ChemBase编号: 729120
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C19H22N6/c1-24-11-10-21-17(24)13-25(2)19-15-8-9-20-12-16(15)22-18(23-19)14-6-4-3-5-7-14/h3-7,10-11,20H,8-9,12-13H2,1-2H3
• InChIKey: DNMLGMCUBHFTBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2079818
• LogD (pH = 7.4): 2.1005106
• Log P: 2.9137518
• 摩尔折射率: 110.702 cm^3
• 极化性: 38.048515 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.45
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4