4-(pyridin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 472285
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c(nccc1c1cnccc1)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5/c1-2-5-18-15-25(12-8-16(18)4-1)13-11-23-20-22-10-7-19(24-20)17-6-3-9-21-14-17/h1-7,9-10,14H,8,11-13,15H2,(H,22,23,24)
• InChIKey: SVRXPVRMQPXVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.155661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06461148
• LogD (pH = 7.4): 1.8589532
• Log P: 2.799709
• 摩尔折射率: 101.4107 cm^3
• 极化性: 39.30608 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.9
• LOG S: -2.85
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5