N-(furan-3-ylmethyl)-N-methyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 686911
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(nc(cc1N1CCC(N(Cc2cocc2)C)CC1)C)N1CCCC1
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)N1CCCC1)Cc1cocc1
• InChI: InChI=1S/C20H29N5O/c1-16-13-19(22-20(21-16)25-8-3-4-9-25)24-10-5-18(6-11-24)23(2)14-17-7-12-26-15-17/h7,12-13,15,18H,3-6,8-11,14H2,1-2H3
• InChIKey: LYYJAVAQFPBGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-(3-furylmethyl)-N-methyl-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8733265
• LogD (pH = 7.4): 1.0888042
• Log P: 2.9677591
• 摩尔折射率: 106.5486 cm^3
• 极化性: 39.357384 Å^3
• 极化表面积: 48.64 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: 0
• Log P: 3.73
• LOG S: -3.97
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5