N2,N2,N4-trimethyl-N4-[(5-propyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 770133
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C18H29N7/c1-5-6-13-11-14(23-22-13)12-25(4)17-15-7-9-19-10-8-16(15)20-18(21-17)24(2)3/h11,19H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: SYKNQIZOXWEPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-[(5-propyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-[(5-propyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-[(5-propyl-1H-pyrazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.400537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7132237
• LogD (pH = 7.4): 0.57128763
• Log P: 2.7325702
• 摩尔折射率: 104.6263 cm^3
• 极化性: 38.031208 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.33
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6