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

• ChemBase编号: 423993
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1C3(C1)CCC3)CC2)N(C)C
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-25(2)19-15-6-11-26(20(27)16-12-21(16)7-3-8-21)13-17(15)23-18(24-19)14-4-9-22-10-5-14/h4-5,9-10,16H,3,6-8,11-13H2,1-2H3
• InChIKey: MVXMMTAXYXVKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(pyridin-4-yl)-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-(pyridin-4-yl)-7-{spiro[2.3]hexane-1-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-(4-pyridinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7354522
• LogD (pH = 7.4): 2.762886
• Log P: 2.7632463
• 摩尔折射率: 115.5416 cm^3
• 极化性: 40.168 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3