7-cyclopropanecarbonyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 451789
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2c(nc(cc2C)C)OC)CC1
• Canonical SMILES: COc1nc(C)cc(c1CNc1ncnc2c1CCN(C2)C(=O)C1CC1)C
• InChI: InChI=1S/C20H25N5O2/c1-12-8-13(2)24-19(27-3)16(12)9-21-18-15-6-7-25(20(26)14-4-5-14)10-17(15)22-11-23-18/h8,11,14H,4-7,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: VLMCAUVJAPBMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.899532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7263952
• LogD (pH = 7.4): 1.7741704
• Log P: 1.7747973
• 摩尔折射率: 105.0952 cm^3
• 极化性: 38.910126 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5