N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 362905
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc3c2cc[nH]3)C)ccc1OC
• InChI: InChI=1S/C22H29N5O2/c1-26(12-9-16-6-7-19(28-2)20(13-16)29-3)17-5-4-11-27(14-17)22-18-8-10-23-21(18)24-15-25-22/h6-8,10,13,15,17H,4-5,9,11-12,14H2,1-3H3,(H,23,24,25)
• InChIKey: ZSAXDXQXWPGDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.571127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6463863
• LogD (pH = 7.4): 1.399941
• Log P: 3.4004617
• 摩尔折射率: 116.0278 cm^3
• 极化性: 44.30392 Å^3
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.33
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 7