N,N-dimethyl-3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 511715
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2c(nccn2)N(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccnc1N(C)C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-24(2)18-19(21-9-8-20-18)27-12-6-7-15(13-27)17-23-22-16(25(17)3)14-26-10-4-5-11-26/h8-9,15H,4-7,10-14H2,1-3H3
• InChIKey: YFCCKLFLNNPZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5261295
• LogD (pH = 7.4): 0.8882018
• Log P: 1.0566932
• 摩尔折射率: 110.7897 cm^3
• 极化性: 40.19998 Å^3
• 极化表面积: 66.21 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: 1.7
• LOG S: -2.35
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5