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

• ChemBase编号: 609692
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCc1c([nH]nc1C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C19H29N7O/c1-12-14(13(2)23-22-12)7-8-17(27)26-10-9-15-16(11-26)20-19(25(5)6)21-18(15)24(3)4/h7-11H2,1-6H3,(H,22,23)
• InChIKey: AGIYNEAXGQZUJG-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-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1924243
• LogD (pH = 7.4): 1.7287208
• Log P: 1.7427422
• 摩尔折射率: 110.1918 cm^3
• 极化性: 39.64461 Å^3
• 极化表面积: 81.25 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: 1
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5