2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 451645
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C20H22N6OS/c1-24-8-10-25(11-9-24)19(27)15-13-22-26(18(15)14-4-5-14)20-21-7-6-16(23-20)17-3-2-12-28-17/h2-3,6-7,12-14H,4-5,8-11H2,1H3
• InChIKey: CZZAGMJNBUSOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1553248
• LogD (pH = 7.4): 2.3116355
• Log P: 2.3930063
• 摩尔折射率: 109.9491 cm^3
• 极化性: 42.13618 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4