2-methyl-4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidine

• ChemBase编号: 329902
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c12C(N(C(=O)c3nc(nc(c3)CC(C)C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C27H29N5O/c1-16(2)14-19-15-24(30-18(4)29-19)27(33)32-13-12-21-20-9-5-6-10-22(20)31-25(21)26(32)23-11-7-8-17(3)28-23/h5-11,15-16,26,31H,12-14H2,1-4H3
• InChIKey: UPAUMDDIHRQCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidine
• 别名: 2-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5194407
• LogD (pH = 7.4): 4.5473604
• Log P: 4.5477285
• 摩尔折射率: 129.371 cm^3
• 极化性: 50.49589 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -8.12
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3