2-cyclopropyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 650445
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)cccc3)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19N3O2/c22-18(15-9-19-17(20-10-15)13-5-6-13)21-8-12-7-14-3-1-2-4-16(14)23-11-12/h1-4,9-10,12-13H,5-8,11H2,(H,21,22)
• InChIKey: GYRYEWOQXHFHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1662035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0455272
• LogD (pH = 7.4): 2.0455337
• Log P: 2.0455344
• 摩尔折射率: 87.193 cm^3
• 极化性: 33.004707 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.03
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4