N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 571718
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1nc(sc1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H24N6OS/c1-12-20-13(11-26-12)9-23-8-5-15-14(10-23)16(22-18(19-2)21-15)17(25)24-6-3-4-7-24/h11H,3-10H2,1-2H3,(H,19,21,22)
• InChIKey: ZXGSNRRKQKHUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6379542
• LogD (pH = 7.4): 0.88557315
• Log P: 0.88985103
• 摩尔折射率: 103.9169 cm^3
• 极化性: 38.248344 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.41
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4