7-(4-fluoro-2-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 358134
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(cc(cc1)F)C)CC2)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C22H22FN5O/c1-14-12-16(23)4-5-17(14)22(29)28-11-8-18-19(13-28)25-20(26-21(18)27(2)3)15-6-9-24-10-7-15/h4-7,9-10,12H,8,11,13H2,1-3H3
• InChIKey: HKHKRZQWWKYODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluoro-2-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-fluoro-2-methylbenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(4-fluoro-2-methylbenzoyl)-N,N-dimethyl-2-pyridin-4-yl-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): 3.7777872
• LogD (pH = 7.4): 3.8051775
• Log P: 3.8055372
• 摩尔折射率: 122.248 cm^3
• 极化性: 41.37476 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: 1.95
• LOG S: -3.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3