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

• ChemBase编号: 602193
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2cc(C3CC3)ncn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncnc(c1)C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H29N7/c1-25-19(13-26-8-2-3-9-26)23-24-20(25)16-5-4-10-27(12-16)18-11-17(15-6-7-15)21-14-22-18/h11,14-16H,2-10,12-13H2,1H3
• InChIKey: OKMAWKMAWGLBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-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): -0.12296019
• LogD (pH = 7.4): 1.6027747
• Log P: 1.7771927
• 摩尔折射率: 109.0164 cm^3
• 极化性: 40.08877 Å^3
• 极化表面积: 62.97 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: 1.69
• LOG S: -2.31
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5