7-(2-aminoethyl)-N2-cyclopropyl-N4-(1-methylpiperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 557157
• 分子式: C19H33N7
• 平均质量: 359.51222
• 单一同位素质量: 359.27974409
• SMILES: n1c(c2c(nc1NC1CC1)CCN(CC2)CCN)NC1CN(CCC1)C
• Canonical SMILES: NCCN1CCc2c(CC1)c(NC1CCCN(C1)C)nc(n2)NC1CC1
• InChI: InChI=1S/C19H33N7/c1-25-9-2-3-15(13-25)21-18-16-6-10-26(12-8-20)11-7-17(16)23-19(24-18)22-14-4-5-14/h14-15H,2-13,20H2,1H3,(H2,21,22,23,24)
• InChIKey: VLAOXZYBXJVDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-aminoethyl)-N2-cyclopropyl-N4-(1-methylpiperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(2-aminoethyl)-N2-cyclopropyl-N4-(1-methylpiperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(2-aminoethyl)-N~2~-cyclopropyl-N~4~-(1-methylpiperidin-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: 16.07805
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.767872
• LogD (pH = 7.4): -2.1563013
• Log P: 0.72109497
• 摩尔折射率: 109.7902 cm^3
• 极化性: 40.673237 Å^3
• 极化表面积: 82.34 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: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -0.92
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 6