N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 641817
• 分子式: C23H26N6OS
• 平均质量: 434.55714
• 单一同位素质量: 434.18888048
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)C
• InChI: InChI=1S/C23H26N6OS/c1-15-19(22(30)28(3)17-8-10-27(2)11-9-17)13-25-29(15)23-24-12-16-14-31-20-7-5-4-6-18(20)21(16)26-23/h4-7,12-13,17H,8-11,14H2,1-3H3
• InChIKey: MKDLDZAKSVJCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-(1-methyl-4-piperidinyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22219072
• LogD (pH = 7.4): 1.530238
• Log P: 2.647442
• 摩尔折射率: 126.6295 cm^3
• 极化性: 48.357525 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3