1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 501142
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H21N5/c18-13-7-9-22(11-13)17-14-6-8-19-10-15(14)20-16(21-17)12-4-2-1-3-5-12/h1-5,13,19H,6-11,18H2
• InChIKey: DSZJFNGJOOZYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.628767
• LogD (pH = 7.4): -1.0565014
• Log P: 2.1031156
• 摩尔折射率: 99.4273 cm^3
• 极化性: 34.373352 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -0.52
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2