1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 817246
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)nc2c1scc2)NCc1ccccn1
• InChI: InChI=1S/C19H21N5OS/c1-13-22-16-7-11-26-17(16)18(23-13)24-9-5-14(6-10-24)19(25)21-12-15-4-2-3-8-20-15/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,21,25)
• InChIKey: VHTTZFHJRFHDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-methylthieno[3,2-d]pyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.004485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.692244
• LogD (pH = 7.4): 2.7815506
• Log P: 2.7827756
• 摩尔折射率: 102.0912 cm^3
• 极化性: 39.675232 Å^3
• 极化表面积: 71.01 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: 1.24
• LOG S: -3.1
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4