methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 840003
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H29N5O/c1-18-6-7-21(28-18)17-26-13-8-19(9-14-26)15-25(2)16-20-5-3-12-27(20)22-23-10-4-11-24-22/h3-7,10-12,19H,8-9,13-17H2,1-2H3
• InChIKey: XBTPOGFEZRQEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3521998
• LogD (pH = 7.4): -0.2920914
• Log P: 3.023126
• 摩尔折射率: 123.2632 cm^3
• 极化性: 42.97625 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.14
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7