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

• ChemBase编号: 436164
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(OC(C)C)C)CC2)N(C)C
• Canonical SMILES: CC(OC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)27-14(3)20(26)25-11-8-16-17(12-25)22-18(23-19(16)24(4)5)15-6-9-21-10-7-15/h6-7,9-10,13-14H,8,11-12H2,1-5H3
• InChIKey: BTYNFBKQSZLIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(propan-2-yloxy)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-isopropoxypropan-1-one
• 别名: 7-(2-isopropoxypropanoyl)-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.456564
• LogD (pH = 7.4): 2.4839745
• Log P: 2.4843347
• 摩尔折射率: 116.4346 cm^3
• 极化性: 40.477196 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5