(2S)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 744941
• 分子式: C13H18N8O
• 平均质量: 302.33502
• 单一同位素质量: 302.16035724
• SMILES: n1(nnnc1)[C@H](C(=O)N1Cc2c(c(ncn2)N(C)C)CC1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C13H18N8O/c1-9(21-8-16-17-18-21)13(22)20-5-4-10-11(6-20)14-7-15-12(10)19(2)3/h7-9H,4-6H2,1-3H3/t9-/m0/s1
• InChIKey: JWXWSDHBALLISW-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-7-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.35616282
• LogD (pH = 7.4): -0.33557573
• Log P: -0.33530667
• 摩尔折射率: 94.5351 cm^3
• 极化性: 29.631393 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.47
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3