1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 864910
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C22H26N6O2/c1-14-4-7-19(30-14)18-8-10-23-22(25-18)28-20(15-5-6-15)17(12-24-28)21(29)27-11-9-16(13-27)26(2)3/h4,7-8,10,12,15-16H,5-6,9,11,13H2,1-3H3
• InChIKey: DUDAIWODOQPWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1008159
• LogD (pH = 7.4): 0.5695201
• Log P: 1.995393
• 摩尔折射率: 115.1354 cm^3
• 极化性: 43.951515 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.0
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4