6-(morpholin-4-yl)-N4-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 783044
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(cc(nc1N)NCCN1Cc2c(CC1)cccc2)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCN2CCc3c(C2)cccc3)cc(n1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O/c20-19-22-17(13-18(23-19)25-9-11-26-12-10-25)21-6-8-24-7-5-15-3-1-2-4-16(15)14-24/h1-4,13H,5-12,14H2,(H3,20,21,22,23)
• InChIKey: ZFJQKRRPDCXRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047974
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6037639
• LogD (pH = 7.4): 1.2228411
• Log P: 2.2338383
• 摩尔折射率: 107.6339 cm^3
• 极化性: 38.7978 Å^3
• 极化表面积: 79.54 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: 3.14
• LOG S: -3.46
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5