2-(cyclopropylmethyl)-7-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 434833
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C(n1c(ncc1)C(C)C)C)CC2
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C20H27N5O2/c1-12(2)18-21-7-9-25(18)13(3)20(27)24-8-6-15-16(11-24)22-17(23-19(15)26)10-14-4-5-14/h7,9,12-14H,4-6,8,10-11H2,1-3H3,(H,22,23,26)
• InChIKey: XNFUWGDKMLVHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[2-(2-isopropylimidazol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 83.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.190568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23649462
• LogD (pH = 7.4): 1.0484402
• Log P: 1.187267
• 摩尔折射率: 102.7967 cm^3
• 极化性: 39.10598 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5