N4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 635366
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Nc1nc(NCCc2nc(C)c3c(n2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N7/c1-12-13-4-2-3-5-15(13)24-17(23-12)8-11-22-18-14-6-9-21-10-7-16(14)25-19(20)26-18/h21H,2-11H2,1H3,(H3,20,22,25,26)
• InChIKey: APSQFGAAYAZLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.60047
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9231925
• LogD (pH = 7.4): -0.29812467
• Log P: 1.8912735
• 摩尔折射率: 105.7477 cm^3
• 极化性: 38.480305 Å^3
• 极化表面积: 101.64 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: 2.12
• LOG S: -2.58
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4