N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide

• ChemBase编号: 479798
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N[C@@H]1[C@H](NC3CCCC3)CC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N[C@H]2CC[C@H]2NC2CCCC2)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C19H25N5O3/c1-10-9-12(15-16(20-10)24(2)19(27)23-18(15)26)17(25)22-14-8-7-13(14)21-11-5-3-4-6-11/h9,11,13-14,21H,3-8H2,1-2H3,(H,22,25)(H,23,26,27)/t13-,14+/m1/s1
• InChIKey: BYKXKSJDNXWXKT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.909319
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5004458
• LogD (pH = 7.4): -1.6888076
• Log P: -0.50995
• 摩尔折射率: 99.6342 cm^3
• 极化性: 37.72463 Å^3
• 极化表面积: 103.43 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: 3
• Log P: -1.44
• LOG S: -1.99
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 4