N-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 597926
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC1CNCCC1
• Canonical SMILES: C1CCC(CN1)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H23N5/c1-2-5-13(6-3-1)17-22-16-12-20-10-8-15(16)18(23-17)21-14-7-4-9-19-11-14/h1-3,5-6,14,19-20H,4,7-12H2,(H,21,22,23)
• InChIKey: GKSIGNWSRFNYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: N-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: 2-phenyl-N-piperidin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.13236
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4938035
• LogD (pH = 7.4): -0.52373904
• Log P: 2.3247685
• 摩尔折射率: 104.6117 cm^3
• 极化性: 36.219288 Å^3
• 极化表面积: 61.87 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: 3
• Log P: 0.9
• LOG S: -1.22
• 极化表面积: 61.87 Å^2
• 可自由旋转的化学键: 3