N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 734329
• 分子式: C18H29N9
• 平均质量: 371.48316
• 单一同位素质量: 371.25459197
• SMILES: n1c(nc(cc1N1CCC(NCc2nc([nH]n2)N)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H29N9/c1-2-13-11-16(23-18(21-13)27-7-3-4-8-27)26-9-5-14(6-10-26)20-12-15-22-17(19)25-24-15/h11,14,20H,2-10,12H2,1H3,(H3,19,22,24,25)
• InChIKey: IANPMBNZENNYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.457185
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.199805
• LogD (pH = 7.4): 1.6256031
• Log P: 1.9287221
• 摩尔折射率: 109.9133 cm^3
• 极化性: 39.573093 Å^3
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.28
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 6