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

• ChemBase编号: 387955
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(sc2c1CCCC2)CN(c1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: CN(c1ncnc(c1)N1CCOCC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H23N5OS/c1-21(11-17-20-13-4-2-3-5-14(13)24-17)15-10-16(19-12-18-15)22-6-8-23-9-7-22/h10,12H,2-9,11H2,1H3
• InChIKey: YDPKXSKDWZLYKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.886574
• LogD (pH = 7.4): 3.0485218
• Log P: 3.1512797
• 摩尔折射率: 97.4255 cm^3
• 极化性: 35.697407 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4