6-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase编号: 601394
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(ncnc1CN(C(=O)c1cc3c(nc(s3)N)c(c1)C)CC2)N(C)C
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H20N6OS/c1-10-6-11(7-14-15(10)22-18(19)26-14)17(25)24-5-4-12-13(8-24)20-9-21-16(12)23(2)3/h6-7,9H,4-5,8H2,1-3H3,(H2,19,22)
• InChIKey: NJPPELWBORIIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC传统名: 6-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• 别名: 7-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.790272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3525057
• LogD (pH = 7.4): 2.4043505
• Log P: 2.405034
• 摩尔折射率: 104.0218 cm^3
• 极化性: 38.769695 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2