4-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 724324
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: n1c2c(sc1CNc1nc(c3ccncc3)ccn1)CCCC2
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H17N5S/c1-2-4-15-14(3-1)21-16(23-15)11-20-17-19-10-7-13(22-17)12-5-8-18-9-6-12/h5-10H,1-4,11H2,(H,19,20,22)
• InChIKey: ASEBTRLWZUSAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(4-pyridinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.612078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9094815
• LogD (pH = 7.4): 2.9314582
• Log P: 2.9317448
• 摩尔折射率: 91.6139 cm^3
• 极化性: 35.410603 Å^3
• 极化表面积: 63.59 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: 3.3
• LOG S: -4.44
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4