N,N-dimethyl-1-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 622495
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc(o1)C)C
• InChI: InChI=1S/C20H25N5O2S/c1-12-5-6-15(27-12)9-21-18-16-13(2)17(28-19(16)23-11-22-18)20(26)25-8-7-14(10-25)24(3)4/h5-6,11,14H,7-10H2,1-4H3,(H,21,22,23)
• InChIKey: AEUIYPWREPMJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-3-amine
• 别名: 6-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-5-methyl-N-[(5-methyl-2-furyl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.22722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8421106
• LogD (pH = 7.4): 0.8295669
• Log P: 2.2554386
• 摩尔折射率: 112.9583 cm^3
• 极化性: 41.735733 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4