4-(furan-2-yl)-2-[5-methyl-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 533539
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2C(C)CCCC2)c(n(c2nc(c3occc3)ccn2)nc1)C
• Canonical SMILES: CC1CCCCN1C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-13-6-3-4-10-23(13)18(25)15-12-21-24(14(15)2)19-20-9-8-16(22-19)17-7-5-11-26-17/h5,7-9,11-13H,3-4,6,10H2,1-2H3
• InChIKey: FFUPTCMTEUJFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-2-[5-methyl-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(furan-2-yl)-2-[5-methyl-4-(2-methylpiperidine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2-furyl)-2-{5-methyl-4-[(2-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6721482
• LogD (pH = 7.4): 2.672157
• Log P: 2.6721573
• 摩尔折射率: 98.7674 cm^3
• 极化性: 37.708374 Å^3
• 极化表面积: 77.05 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: 2.59
• LOG S: -4.24
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3