2-methyl-N-[(2S)-oxolan-2-ylmethyl]-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 475020
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c2c(nc(n1)C)CCN(c1nccs1)CC2)NC[C@H]1OCCC1
• Canonical SMILES: Cc1nc(NC[C@@H]2CCCO2)c2c(n1)CCN(CC2)c1nccs1
• InChI: InChI=1S/C17H23N5OS/c1-12-20-15-5-8-22(17-18-6-10-24-17)7-4-14(15)16(21-12)19-11-13-3-2-9-23-13/h6,10,13H,2-5,7-9,11H2,1H3,(H,19,20,21)/t13-/m0/s1
• InChIKey: LIKBUSAAHPTBCJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2S)-oxolan-2-ylmethyl]-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[(2S)-oxolan-2-ylmethyl]-7-(1,3-thiazol-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.67367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6896887
• LogD (pH = 7.4): 2.594425
• Log P: 2.6364455
• 摩尔折射率: 97.3184 cm^3
• 极化性: 35.62813 Å^3
• 极化表面积: 63.17 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: 1.13
• LOG S: -2.68
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4