2-{5-cyclopropyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 605463
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C26H26N6O2/c1-17-7-10-23(34-17)21-11-13-28-26(30-21)32-24(18-8-9-18)20(16-29-32)25(33)31-14-3-2-6-22(31)19-5-4-12-27-15-19/h4-5,7,10-13,15-16,18,22H,2-3,6,8-9,14H2,1H3
• InChIKey: YJVSCKIVSDWUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-4-(5-methyl-2-furyl)pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 3.69
• LOG S: -5.85
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 128.8176 cm^3
• 极化性: 49.273193 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.376887
• LogD (pH = 7.4): 3.4445276
• Log P: 3.4454806