N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 597721
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c(N2Cc3c(CC2)cccc3)c2c(nc1N(C)C)CNCC2
• Canonical SMILES: CN(c1nc(N2CCc3c(C2)cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H23N5/c1-22(2)18-20-16-11-19-9-7-15(16)17(21-18)23-10-8-13-5-3-4-6-14(13)12-23/h3-6,19H,7-12H2,1-2H3
• InChIKey: OWXQHIVLIMWCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.659058
• LogD (pH = 7.4): 2.3823664
• Log P: 2.9831376
• 摩尔折射率: 95.7966 cm^3
• 极化性: 35.048416 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.64
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2