2-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 854821
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-16-21(14-24-22(25-16)18-6-7-18)23(28)26-12-9-20(10-13-26)27-11-8-17-4-2-3-5-19(17)15-27/h2-5,14,18,20H,6-13,15H2,1H3
• InChIKey: LOQDAJQMEWYVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67583805
• LogD (pH = 7.4): 1.0252093
• Log P: 2.5113854
• 摩尔折射率: 111.5825 cm^3
• 极化性: 42.172367 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3