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

• ChemBase编号: 571472
• 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)N(C1CCCCC1)C
• Canonical SMILES: O=C(C1(N)CC1)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H29N5O/c1-12(21-16(24)18(19)9-10-18)15-11-20-17(22-13(15)2)23(3)14-7-5-4-6-8-14/h11-12,14H,4-10,19H2,1-3H3,(H,21,24)
• InChIKey: VZNCCSAYVHMKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropane-1-carboxamide
• 别名: 1-amino-N-(1-{2-[cyclohexyl(methyl)amino]-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): -0.69541335
• LogD (pH = 7.4): 0.97173387
• Log P: 1.897978
• 摩尔折射率: 95.6493 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.0
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5