N,N,2-trimethyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 634928
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H22N6O2/c1-11-5-6-17(27-11)14-9-15(23-22-14)19(26)25-8-7-13-16(10-25)20-12(2)21-18(13)24(3)4/h5-6,9H,7-8,10H2,1-4H3,(H,22,23)
• InChIKey: PELKPBKAEJNGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.660218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7937739
• LogD (pH = 7.4): 1.962506
• Log P: 1.9881431
• 摩尔折射率: 104.2303 cm^3
• 极化性: 38.756767 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.34
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3