4-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 459329
• 分子式: C21H26N8
• 平均质量: 390.48474
• 单一同位素质量: 390.22804287
• SMILES: n1n(cc(n1)CN1Cc2c(CC1)cccc2)C1CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)n1nnc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N8/c22-21-23-9-5-20(24-21)28-11-7-19(8-12-28)29-15-18(25-26-29)14-27-10-6-16-3-1-2-4-17(16)13-27/h1-5,9,15,19H,6-8,10-14H2,(H2,22,23,24)
• InChIKey: NECWRBYEBCLOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.831198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.85740614
• LogD (pH = 7.4): 1.7490553
• Log P: 2.246194
• 摩尔折射率: 126.8349 cm^3
• 极化性: 42.413345 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.58
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4