1-(2-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 336630
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(N2CCC(CC2)O)ccnc1NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H29N5O/c1-16(14-25-11-7-17-4-2-3-5-18(17)15-25)23-21-22-10-6-20(24-21)26-12-8-19(27)9-13-26/h2-6,10,16,19,27H,7-9,11-15H2,1H3,(H,22,23,24)
• InChIKey: LORDAVLODIZEMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76552
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9586688
• LogD (pH = 7.4): 1.5334603
• Log P: 2.4214418
• 摩尔折射率: 111.6886 cm^3
• 极化性: 41.271984 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.36
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5