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

• ChemBase编号: 613704
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(N(Cc3noc4c3CCCC4)C)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(Cc1noc2c1CCCC2)C)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-24(10-17-14-4-2-3-5-18(14)27-23-17)19-15-8-9-25(20(26)13-6-7-13)11-16(15)21-12-22-19/h12-13H,2-11H2,1H3
• InChIKey: SVEXHBKIKOFDKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1911325
• LogD (pH = 7.4): 2.2082994
• Log P: 2.2085228
• 摩尔折射率: 103.511 cm^3
• 极化性: 38.083973 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5