N,N,4-trimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidin-2-amine

• ChemBase编号: 465901
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c(nc(nc1)N(C)C)C)C2
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCc2c(C1)[nH]c1c2cccc1)N(C)C
• InChI: InChI=1S/C19H21N5O/c1-12-15(10-20-19(21-12)23(2)3)18(25)24-9-8-14-13-6-4-5-7-16(13)22-17(14)11-24/h4-7,10,22H,8-9,11H2,1-3H3
• InChIKey: ABYSAKCCRWXAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.048087
• LogD (pH = 7.4): 2.0490406
• Log P: 2.0490527
• 摩尔折射率: 99.4464 cm^3
• 极化性: 37.548897 Å^3
• 极化表面积: 65.12 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: 2.1
• LOG S: -3.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2