2-cyclopropyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 418325
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-13-15(11-20-18(22-13)14-6-7-14)19(24)21-12-16(17-5-4-10-25-17)23-8-2-3-9-23/h4-5,10-11,14,16H,2-3,6-9,12H2,1H3,(H,21,24)
• InChIKey: QLHJFYLMJVCROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4196372
• LogD (pH = 7.4): 1.2700751
• Log P: 1.7019956
• 摩尔折射率: 95.5463 cm^3
• 极化性: 36.172962 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6