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

• ChemBase编号: 761701
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCN1CC(CCC1)C)CC2)N(C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C20H34N6O/c1-15-7-6-10-25(13-15)11-9-18(27)26-12-8-16-17(14-26)21-20(24(4)5)22-19(16)23(2)3/h15H,6-14H2,1-5H3
• InChIKey: HIDAGRGFJOFHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[3-(3-methylpiperidin-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6817626
• LogD (pH = 7.4): 0.0047339634
• Log P: 2.1725683
• 摩尔折射率: 112.1823 cm^3
• 极化性: 41.551758 Å^3
• 极化表面积: 55.81 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: 3.29
• LOG S: -4.74
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5