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

• ChemBase编号: 334344
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)NC(c2c(nc(nc2)N(C2CCCCC2)C)C)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(22-17(26)19(9-10-19)16(20)25)15-11-21-18(23-13(15)2)24(3)14-7-5-4-6-8-14/h11-12,14H,4-10H2,1-3H3,(H2,20,25)(H,22,26)
• InChIKey: NQEAYPCLOQBADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.808256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8402548
• LogD (pH = 7.4): 1.8488457
• Log P: 1.8489566
• 摩尔折射率: 100.4782 cm^3
• 极化性: 38.20112 Å^3
• 极化表面积: 101.21 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: 1.47
• LOG S: -3.94
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6