1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 510118
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(N(Cc2c3c([nH]c2)ccc(c3)C)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1c[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H23N5O/c1-13-3-4-17-16(9-13)14(10-21-17)11-23(2)19-20-7-5-18(22-19)24-8-6-15(25)12-24/h3-5,7,9-10,15,21,25H,6,8,11-12H2,1-2H3
• InChIKey: LIPHQCZHCKXHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{methyl[(5-methyl-1H-indol-3-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.812909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9892718
• LogD (pH = 7.4): 3.0219615
• Log P: 3.1338232
• 摩尔折射率: 101.4382 cm^3
• 极化性: 38.314335 Å^3
• 极化表面积: 68.28 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.17
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4