2-[2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid

• ChemBase编号: 764981
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(CC(=O)O)CC2)N1CC(N(CC1)C)(C)C
• Canonical SMILES: OC(=O)CN1CCc2c(CC1)c(nc(n2)C)N1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-19-15-6-8-22(11-16(24)25)7-5-14(15)17(20-13)23-10-9-21(4)18(2,3)12-23/h5-12H2,1-4H3,(H,24,25)
• InChIKey: BHLOCWZYOPNBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• IUPAC传统名: [2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• 别名: [2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1491916
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6291618
• LogD (pH = 7.4): -1.865869
• Log P: -1.4816743
• 摩尔折射率: 99.31 cm^3
• 极化性: 37.34251 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 1.56
• LOG S: -5.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3