5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 372220
• 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)C1CC1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1SC2)C)C
• InChI: InChI=1S/C24H28N6OS/c1-28(2)11-6-12-29(3)23(31)19-14-26-30(22(19)16-9-10-16)24-25-13-17-15-32-20-8-5-4-7-18(20)21(17)27-24/h4-5,7-8,13-14,16H,6,9-12,15H2,1-3H3
• InChIKey: DQVPEDLCXHDPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-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): -0.20072003
• LogD (pH = 7.4): 1.2307279
• Log P: 3.1230094
• 摩尔折射率: 131.2563 cm^3
• 极化性: 50.199665 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6