7-cyclopropanecarbonyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 596151
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(N(CC3Oc4c(C3)cccc4)C)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(CC1Cc2c(O1)cccc2)C)C1CC1
• InChI: InChI=1S/C21H24N4O2/c1-24(11-16-10-15-4-2-3-5-19(15)27-16)20-17-8-9-25(21(26)14-6-7-14)12-18(17)22-13-23-20/h2-5,13-14,16H,6-12H2,1H3
• InChIKey: XCQKJFNJWINLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-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): 2.546765
• LogD (pH = 7.4): 2.56515
• Log P: 2.5653896
• 摩尔折射率: 103.9969 cm^3
• 极化性: 39.144978 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4