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

• ChemBase编号: 474058
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1cscc1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1ccsc1
• InChI: InChI=1S/C18H23N5OS/c1-19-18-20-15-4-8-22(10-13-5-9-25-12-13)11-14(15)16(21-18)17(24)23-6-2-3-7-23/h5,9,12H,2-4,6-8,10-11H2,1H3,(H,19,20,21)
• InChIKey: LDTDFYWMYDALCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6633096
• LogD (pH = 7.4): 1.7412661
• Log P: 1.8069636
• 摩尔折射率: 101.8958 cm^3
• 极化性: 37.34274 Å^3
• 极化表面积: 61.36 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: -0.17
• LOG S: -2.97
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4