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

• ChemBase编号: 451697
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(nc2c(c1NCCCn1cncc1)CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCCCn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H22N6/c1-2-5-15(6-3-1)18-23-17-13-20-9-7-16(17)19(24-18)22-8-4-11-25-12-10-21-14-25/h1-3,5-6,10,12,14,20H,4,7-9,11,13H2,(H,22,23,24)
• InChIKey: NRMAHKFIRSGKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-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: 2
• LogD (pH = 5.5): -0.9937456
• LogD (pH = 7.4): 1.3362606
• Log P: 2.2136536
• 摩尔折射率: 111.482 cm^3
• 极化性: 38.05147 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6