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

• ChemBase编号: 585870
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2ncc(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1cnc(cn1)C)C1CC1
• InChI: InChI=1S/C17H20N6O/c1-11-6-19-13(7-18-11)8-20-16-14-4-5-23(17(24)12-2-3-12)9-15(14)21-10-22-16/h6-7,10,12H,2-5,8-9H2,1H3,(H,20,21,22)
• InChIKey: WPXSBVPSDZAZFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.002792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3328535
• LogD (pH = 7.4): -0.31188497
• Log P: -0.31161085
• 摩尔折射率: 90.5982 cm^3
• 极化性: 33.738575 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.71
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4