4,6-dimethyl-1-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 440577
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6O/c1-11-9-12(2)22(16(23)21-11)8-7-18-15-13-3-5-17-6-4-14(13)19-10-20-15/h9-10,17H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: JTPFYCVYBODPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.830141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2867284
• LogD (pH = 7.4): -2.1859496
• Log P: -0.10241443
• 摩尔折射率: 92.2665 cm^3
• 极化性: 33.392105 Å^3
• 极化表面积: 82.51 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: 2
• Log P: -0.5
• LOG S: -2.38
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4