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

• ChemBase编号: 417834
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(nc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-14-20-11-16(12-21-14)19(27)26-9-5-15(6-10-26)18-23-22-17(24(18)2)13-25-7-3-4-8-25/h11-12,15H,3-10,13H2,1-2H3
• InChIKey: ITDWWEWRYPNDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-methyl-5-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-methyl-5-({4-[4-methyl-5-(pyrrolidin-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): -1.8305877
• LogD (pH = 7.4): -0.45084664
• Log P: -0.29896173
• 摩尔折射率: 105.9338 cm^3
• 极化性: 38.93612 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: -0.69
• LOG S: -2.62
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4