4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 375531
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H24N6/c1-13-19-6-9-23(13)11-14-3-7-22(8-4-14)17-15-2-5-18-10-16(15)20-12-21-17/h6,9,12,14,18H,2-5,7-8,10-11H2,1H3
• InChIKey: ZYHYXEGGQCHRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[(2-methylimidazol-1-yl)methyl]-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3644297
• LogD (pH = 7.4): 0.11939148
• Log P: 0.93070006
• 摩尔折射率: 92.131 cm^3
• 极化性: 34.328575 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.53
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3