1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 423135
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)CCC(F)(F)F)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c1-25(2)17-12-7-10-26(15(27)6-8-18(19,20)21)11-14(12)23-16(24-17)13-5-3-4-9-22-13/h3-5,9H,6-8,10-11H2,1-2H3
• InChIKey: MKKQXWMLBGTYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-2-pyridin-2-yl-7-(4,4,4-trifluorobutanoyl)-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): 2.980221
• LogD (pH = 7.4): 2.9815993
• Log P: 2.981617
• 摩尔折射率: 105.9591 cm^3
• 极化性: 35.3679 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4