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

• ChemBase编号: 572986
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(C)cccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccccc1C)c1ccncc1)C
• InChI: InChI=1S/C22H23N5O/c1-15-6-4-5-7-17(15)22(28)27-13-10-18-19(14-27)24-20(25-21(18)26(2)3)16-8-11-23-12-9-16/h4-9,11-12H,10,13-14H2,1-3H3
• InChIKey: VDVAELRNDDFPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(2-methylbenzoyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(2-methylbenzoyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(2-methylbenzoyl)-2-(4-pyridinyl)-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): 3.6308174
• LogD (pH = 7.4): 3.6582067
• Log P: 3.6585665
• 摩尔折射率: 122.0316 cm^3
• 极化性: 41.72106 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: 1.73
• LOG S: -3.4
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3