1-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 336302
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)C1(CC1)N)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(C1(N)CC1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H29N5O/c1-13(21-16(24)18(19)8-9-18)15-12-20-17(22-14(15)2)23-10-6-4-3-5-7-11-23/h12-13H,3-11,19H2,1-2H3,(H,21,24)
• InChIKey: XBFJASACUNSDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-amino-N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.700056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7551794
• LogD (pH = 7.4): 0.9119668
• Log P: 1.8382108
• 摩尔折射率: 95.9791 cm^3
• 极化性: 36.65663 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4