N4-(cyclohex-1-en-1-ylmethyl)-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 516793
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1c(c2c(nc1N)CCN(CC2)C1CNCCC1)NCC1=CCCCC1
• Canonical SMILES: Nc1nc(NCC2=CCCCC2)c2c(n1)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H32N6/c21-20-24-18-9-12-26(16-7-4-10-22-14-16)11-8-17(18)19(25-20)23-13-15-5-2-1-3-6-15/h5,16,22H,1-4,6-14H2,(H3,21,23,24,25)
• InChIKey: SFBQHXLQBSDTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(cyclohex-1-en-1-ylmethyl)-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(cyclohex-1-en-1-ylmethyl)-7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(cyclohex-1-en-1-ylmethyl)-7-piperidin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.592985
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3272688
• LogD (pH = 7.4): -0.34715807
• Log P: 2.1544197
• 摩尔折射率: 110.3591 cm^3
• 极化性: 40.749516 Å^3
• 极化表面积: 79.1 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: 4
• 质子供体: 3
• Log P: 3.55
• LOG S: -3.82
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4