N,N-diethyl-1-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 431570
• 分子式: C24H28N6OS
• 平均质量: 448.58372
• 单一同位素质量: 448.20453055
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)CC
• InChI: InChI=1S/C24H28N6OS/c1-4-28(5-2)18-10-11-29(14-18)23(31)20-13-26-30(16(20)3)24-25-12-17-15-32-21-9-7-6-8-19(21)22(17)27-24/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3
• InChIKey: ZOYFVWJBEWJJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[5-methyl-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04356502
• LogD (pH = 7.4): 1.3457111
• Log P: 3.301098
• 摩尔折射率: 131.2613 cm^3
• 极化性: 50.20083 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2