N-(cyclopropylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 552619
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NCC1CC1
• InChI: InChI=1S/C19H21N5OS/c1-12-15-17(21-9-7-14-4-2-3-8-20-14)23-11-24-19(15)26-16(12)18(25)22-10-13-5-6-13/h2-4,8,11,13H,5-7,9-10H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: SHDQKZVMOCOOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(cyclopropylmethyl)-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4373949
• LogD (pH = 7.4): 2.6821787
• Log P: 2.6864977
• 摩尔折射率: 103.8976 cm^3
• 极化性: 38.75113 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.69
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7