(3S,4S)-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 380059
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1ncnc2c1c(C)cc(n2)C)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)22-7-13(14(8-22)23-5)21-17-15-11(3)6-12(4)20-16(15)18-9-19-17/h6,9-10,13-14H,7-8H2,1-5H3,(H,18,19,20,21)/t13-,14-/m0/s1
• InChIKey: MSBVSADKDCMDBU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-isopropyl-4-methoxypyrrolidin-3-amine
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.895809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0124395
• LogD (pH = 7.4): 0.7208738
• Log P: 1.9374831
• 摩尔折射率: 93.9578 cm^3
• 极化性: 35.37088 Å^3
• 极化表面积: 63.17 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: 1.25
• LOG S: -1.56
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4