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

• ChemBase编号: 863401
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1c(ccs1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C19H25N5OS/c1-13-6-10-26-16(13)12-23-9-5-15-14(11-23)17(22-19(20-2)21-15)18(25)24-7-3-4-8-24/h6,10H,3-5,7-9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: MSKZNEMRFOJGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(3-methylthiophen-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-[(3-methylthiophen-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-[(3-methyl-2-thienyl)methyl]-4-(1-pyrrolidinylcarbonyl)-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): 0.73424023
• LogD (pH = 7.4): 2.2336493
• Log P: 2.4528244
• 摩尔折射率: 106.7211 cm^3
• 极化性: 39.09962 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: 0.29
• LOG S: -3.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4