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

• ChemBase编号: 520218
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c12c(nc(nc1CN(C(=O)c1cc3c(nc(s3)N)c(c1)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C19H22N6OS/c1-10-7-12(8-15-16(10)23-19(20)27-15)18(26)25-6-5-13-14(9-25)21-11(2)22-17(13)24(3)4/h7-8H,5-6,9H2,1-4H3,(H2,20,23)
• InChIKey: ZAEAPCDYTHLZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)-2-methyl-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)-2-methyl-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,2-trimethyl-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): 2.823156
• LogD (pH = 7.4): 3.0456932
• Log P: 3.049188
• 摩尔折射率: 108.6462 cm^3
• 极化性: 40.532658 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: 1.1
• LOG S: -2.93
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2