N,N-dimethyl-2-phenyl-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 318704
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1C3(C1)CCC3)CC2)N(C)C
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25(2)20-16-9-12-26(21(27)17-13-22(17)10-6-11-22)14-18(16)23-19(24-20)15-7-4-3-5-8-15/h3-5,7-8,17H,6,9-14H2,1-2H3
• InChIKey: UQCXSRDTMJXHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-phenyl-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-phenyl-7-(spiro[2.3]hex-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9624815
• LogD (pH = 7.4): 3.996561
• Log P: 3.9970136
• 摩尔折射率: 117.6985 cm^3
• 极化性: 41.068447 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3