4-ethyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 646471
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)N
• InChI: InChI=1S/C18H24N6OS/c1-3-13-15(26-18(19)22-13)17(25)24-9-6-12-14(10-24)20-11(2)21-16(12)23-7-4-5-8-23/h3-10H2,1-2H3,(H2,19,22)
• InChIKey: DLBKDBJFQVAPNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.804123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.261226
• LogD (pH = 7.4): 2.43609
• Log P: 2.4388359
• 摩尔折射率: 104.2862 cm^3
• 极化性: 37.87436 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3