2-(2-aminoethyl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]quinazolin-4-amine

• ChemBase编号: 749399
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(nc(nc2c1cccc2)CCN)N(CC(CN1CCCC1)C)C
• Canonical SMILES: NCCc1nc(N(CC(CN2CCCC2)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H29N5/c1-15(14-24-11-5-6-12-24)13-23(2)19-16-7-3-4-8-17(16)21-18(22-19)9-10-20/h3-4,7-8,15H,5-6,9-14,20H2,1-2H3
• InChIKey: NQZRKSBGKNPLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7148929
• LogD (pH = 7.4): -1.3770927
• Log P: 2.9832914
• 摩尔折射率: 101.068 cm^3
• 极化性: 39.741463 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.99
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7