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

• ChemBase编号: 350281
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(nc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H29N7O/c1-15-21-12-17(13-22-15)20(28)27-10-6-16(7-11-27)19-24-23-18(25(19)2)14-26-8-4-3-5-9-26/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: IQIXMRQOMLVVRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2913281
• LogD (pH = 7.4): 0.0024519567
• Log P: 0.121277474
• 摩尔折射率: 110.5348 cm^3
• 极化性: 40.772606 Å^3
• 极化表面积: 80.04 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: -0.13
• LOG S: -3.19
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4