4-cyclopropyl-6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 428899
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1(c(nnc1C1CCN(c2cc(C3CC3)ncn2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc(c1)C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N8/c1-25-18(11-26-9-6-20-13-26)23-24-19(25)15-4-7-27(8-5-15)17-10-16(14-2-3-14)21-12-22-17/h6,9-10,12-15H,2-5,7-8,11H2,1H3
• InChIKey: VHIQCPGSYWVHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25650164
• LogD (pH = 7.4): 1.0370347
• Log P: 1.1037701
• 摩尔折射率: 105.5508 cm^3
• 极化性: 38.27159 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.45
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5