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

• ChemBase编号: 690609
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(N(Cc3nc4c([nH]3)ccc(c4)C)C)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1ncnc2c1CCN(C2)C(=O)C1CC1)C
• InChI: InChI=1S/C21H24N6O/c1-13-3-6-16-17(9-13)25-19(24-16)11-26(2)20-15-7-8-27(21(28)14-4-5-14)10-18(15)22-12-23-20/h3,6,9,12,14H,4-5,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: RJAHACFMRGFZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.740779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.129597
• LogD (pH = 7.4): 2.4138615
• Log P: 2.4190037
• 摩尔折射率: 108.3562 cm^3
• 极化性: 41.662518 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4