2-(methoxymethyl)-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyrimidine

• ChemBase编号: 569407
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C
• InChI: InChI=1S/C19H27N3O/c1-5-7-17-9-15(3)10-18(8-6-2)22(17)13-16-11-20-19(14-23-4)21-12-16/h5-6,9,11-12,17-18H,1-2,7-8,10,13-14H2,3-4H3/t17-,18-/m0/s1
• InChIKey: KCKTWPPTCFXLEO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}pyrimidine
• 别名: 5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1286567
• LogD (pH = 7.4): 1.8511806
• Log P: 3.2663505
• 摩尔折射率: 96.9052 cm^3
• 极化性: 36.94267 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.97
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8