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

• ChemBase编号: 558387
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CN(c1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H27N7/c1-23(2)18-21-16-10-19-6-5-15(16)17(22-18)25-8-3-4-14(12-25)11-24-9-7-20-13-24/h7,9,13-14,19H,3-6,8,10-12H2,1-2H3
• InChIKey: LTXFCOVJRFKUFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2222627
• LogD (pH = 7.4): 0.9655954
• Log P: 1.636022
• 摩尔折射率: 101.9661 cm^3
• 极化性: 37.38794 Å^3
• 极化表面积: 62.11 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: 1.01
• LOG S: -1.54
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4