2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 539142
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C23H30N4O3/c1-15-10-20(25-16(2)24-15)23(28)27-8-5-6-19(14-27)26-9-7-17-11-21(29-3)22(30-4)12-18(17)13-26/h10-12,19H,5-9,13-14H2,1-4H3
• InChIKey: GFAVODRWAIRIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.37088963
• LogD (pH = 7.4): 1.9296048
• Log P: 2.1936214
• 摩尔折射率: 116.5169 cm^3
• 极化性: 44.265167 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2